(+) Neomenthol

ID: ALA1907991

Cas Number: 2216-52-6

PubChem CID: 439263

Product Number: N158923, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H20O

Molecular Weight: 156.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (+)-Neomenthol | (+)-Neomenthol|2216-52-6|d-Neomenthol|dl-Neomenthol|(1S,2S,5R)-2-Isopropyl-5-methylcyclohexanol|3623-51-6|Neomenthol, (+)-|Neomenthol, D-|Neomenthol|Neomenthol, (+/-)-|Menthol, (1R,3S,4S)-(+)-|42RE7MA7PA|(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol|(1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol|89S3KO7RR9|CHEBI:15402|Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2R,5S)-rel-|Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1S,2S,5R)-|(1S,2S,5R)-5-methyl-2-(propan-2-yl)cycloheShow More⌵

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

Standard InChI:  InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1

Standard InChI Key:  NOOLISFMXDJSKH-UTLUCORTSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
  -14.7911    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2036    4.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0286    4.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4411    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0286    3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2036    3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9661    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2661    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4411    5.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6786    3.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8495    4.4726    0.0000 C   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
  1  7  1  6
  4  8  1  1
  3  9  1  1
  8 10  1  0
  8 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1907991

   (+)-Neomenthol

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: 156.27

Molecular Weight (Monoisotopic): 156.1514

AlogP: 2.44

#Rotatable Bonds: 1

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: 2.66

CX LogD: 2.66

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.62

Np Likeness Score: 1.86

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]

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

3. Nidiry ES..  (2003)  Quantitative structure-fungitoxicity relationships of some monohydric alcohols.,  51  (18): [PMID:12926880] [10.1021/jf0301448]

Source

Source(1):

• Scientific Literature