((1S,5R)-4-isopropyl-8-methylspiro[4.5]deca-3,7-dien-1-yl)methanol

ID: ALA3765092

PubChem CID: 127040907

Max Phase: Preclinical

Molecular Formula: C15H24O

Molecular Weight: 220.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H24O/c1-11(2)14-5-4-13(10-16)15(14)8-6-12(3)7-9-15/h5-6,11,13,16H,4,7-10H2,1-3H3/t13-,15+/m1/s1

Standard InChI Key:  KJTBZKJQCOKDKN-HIFRSBDPSA-N

Molfile:  

     RDKit          2D

 16 17  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
    2.6532    1.1897    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
    3.7465    0.6951    0.0000 O   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
  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
  5 11  1  1
  2 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
  8 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3765092

   ---

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: 220.36

Molecular Weight (Monoisotopic): 220.1827

AlogP: 3.70

#Rotatable Bonds: 2

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: 2.62

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