(1S,2S,3aS,5aS,6R)-1,2,3a,6-Tetramethyl-decahydro-cyclopenta[c]pentalen-1-ol

ID: ALA513609

PubChem CID: 23426198

Max Phase: Preclinical

Molecular Formula: C15H26O

Molecular Weight: 222.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCC23[C@H]1CC[C@@]2(C)C[C@H](C)[C@]3(C)O

Standard InChI:  InChI=1S/C15H26O/c1-10-5-8-15-12(10)6-7-13(15,3)9-11(2)14(15,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,13+,14+,15?/m1/s1

Standard InChI Key:  PEXFPFKCJPWRDJ-LAXZNHLJSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   13.9416   -5.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3541   -4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6891   -5.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7666   -5.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4330   -6.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1018   -5.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0234   -5.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8455   -5.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1003   -4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4355   -3.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7701   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362   -3.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6667   -5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9667   -4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5500   -3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3458   -6.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5208   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0
  7  4  1  0
  1  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  7  2  1  0
 10 12  1  1
  4  5  1  0
  8 13  1  1
  5  6  1  0
 11 14  1  1
  6  8  1  0
 11 15  1  0
  7  8  1  0
  4 16  1  6
  2  3  1  0
  1 17  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA513609

   (2S,3S,5S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undecan-2-ol

Molecule Features

Natural Product: Yes

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: 222.37

Molecular Weight (Monoisotopic): 222.1984

AlogP: 3.61

#Rotatable Bonds: ┄

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: 0.07

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.66

Np Likeness Score: 3.04

References

1. König GM, Wright AD..  (1997)  Laurencia rigida: chemical investigations of its antifouling dichloromethane extract.,  60  (10): [PMID:9358636] [10.1021/np970181r]

Source

Source(1):

• Scientific Literature