(4S,5R)-4-(hydroxymethyl)-1-methylspiro[4.5]deca-1,6-dien-8-on

ID: ALA3763293

PubChem CID: 102528497

Max Phase: Preclinical

Molecular Formula: C12H16O2

Molecular Weight: 192.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CC[C@H](CO)[C@@]12C=CC(=O)CC2

Standard InChI:  InChI=1S/C12H16O2/c1-9-2-3-10(8-13)12(9)6-4-11(14)5-7-12/h2,4,6,10,13H,3,5,7-8H2,1H3/t10-,12-/m1/s1

Standard InChI Key:  WKHFPYULSFNMKC-ZYHUDNBSSA-N

Molfile:  

     RDKit          2D

 14 15  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
    0.4377    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.6951    0.0000 O   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  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 10  1  1
  8 11  2  0
  5 12  1  1
  2 13  1  0
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3763293

   (1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one

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: 192.26

Molecular Weight (Monoisotopic): 192.1150

AlogP: 1.85

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.64

Np Likeness Score: 2.55

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