Molecule ID: 10678694

IUPAC Name: (1R,4S,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

Description: The molecule is a cyclic monoterpene ketone that is bicyclo[3.1.1]heptan-2-one which is substituted at positions 4, 6, and 6 by hydroxymethyl, methyl, and methyl groups (the 1R,4S,5R stereoisomer). It has been found in Japanese Paeoniae Radix, which has been used in various Chinese medicinal preparations as an anodyne, sedative, antispasmodic, and astringent. It has a role as a plant metabolite. It is a carbobicyclic compound, a monoterpenoid, a primary alcohol and a cyclic monoterpene ketone.

SMILES: CC1(C)[C@@H]2C[C@H]1C(=O)C[C@@H]2CO

SELFIES: [C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][O]

InChI: InChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 0.9