rac-Isopinocampheol

ID: ALA1908071

Cas Number: 27779-29-9

PubChem CID: 90350

Max Phase: Preclinical

Molecular Formula: C10H18O

Molecular Weight: 154.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Rac-Isopinocampheol | (+)-Isopinocampheol|24041-60-9|(1S,2S,3S,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptan-3-ol|Rac-Isopinocampheol|DL-ISOPINOCAMPHEOL|27779-29-9|Isopinocampheol|51152-11-5|Bicyclo[3.1.1]heptan-3-ol, 2,6,6-trimethyl-, (1R,2R,3R,5S)-rel-|(1S-(1alpha,2beta,3alpha,5alpha))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-ol|(1S,2S,3S,5R)-(+)-Isopinocampheol|(+-)-Isopinocampheol|EINECS 245-998-0|EINECS 248-657-4|NSC 167499|(+/-)-isopinocampheol|SCHEMBL438332|(1R,2R,3R,5S)-2,6,6-Trimethylbicyclo[ 3.Show More⌵

Canonical SMILES:  C[C@@H]1[C@@H](O)C[C@H]2C[C@@H]1C2(C)C

Standard InChI:  InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-/m0/s1

Standard InChI Key:  REPVLJRCJUVQFA-KZVJFYERSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
  -14.9212    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9212    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6357    4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3502    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3502    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6357    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6357    3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2068    4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2068    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7627    4.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1471    3.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6357    5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0647    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  1  1  0
  5  7  1  0
  3  7  1  0
  2  8  1  6
  1  9  1  1
  4 10  1  0
  4 11  1  0
  3 12  1  1
  5 13  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA1908071

   (+)-Isopinocampheol

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: 154.25

Molecular Weight (Monoisotopic): 154.1358

AlogP: 2.05

#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: ┄

CX LogP: 1.90

CX LogD: 1.90

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.57

Np Likeness Score: 2.47

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

• Scientific Literature