(4S,5R)-4-(((tert-butyldimethylsilyl)oxy)methyl)-1-isopropyl-8-methylspiro[4.5]deca-1,7-dien-6-one

ID: ALA3765104

PubChem CID: 127041220

Max Phase: Preclinical

Molecular Formula: C21H36O2Si

Molecular Weight: 348.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)[C@@]2(CC1)C(C(C)C)=CC[C@@H]2CO[Si](C)(C)C(C)(C)C

Standard InChI:  InChI=1S/C21H36O2Si/c1-15(2)18-10-9-17(14-23-24(7,8)20(4,5)6)21(18)12-11-16(3)13-19(21)22/h10,13,15,17H,9,11-12,14H2,1-8H3/t17-,21-/m1/s1

Standard InChI Key:  VDKJARIIAJWMMX-DYESRHJHSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0186    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    3.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    3.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542   -1.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    4.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    0.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -0.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.0757    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    6.4704   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6261   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282   -1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  1 10  1  1
  2 11  1  0
 11 12  1  0
 11 13  1  0
  8 14  1  0
  6 15  2  0
  5 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18 23  1  0
 18 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3765104

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 348.60

Molecular Weight (Monoisotopic): 348.2485

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Np Likeness Score: ┄

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature