(2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one

C15H24O3 — CID 156582587

IUPAC(2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one
SMILESCC1(C)C[C@@H]2[C@@H]3C(=O)[C@@H](CO)C[C@H]3[C@H](O)[C@@]2(C)C1
InChIInChI=1S/C15H24O3/c1-14(2)5-10-11-9(4-8(6-16)12(11)17)13(18)15(10,3)7-14/h8-11,13,16,18H,4-7H2,1-3H3/t8-,9-,10-,11-,13+,15+/m1/s1
InChIKeyUYPRSHHFDIUCHN-LVKXLNOLSA-N
MW252.35 g/mol
LogP1.62
Rot. Bonds1

About (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one

(2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one (PubChem CID 156582587) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one.

Molecular Properties

Compound Name(2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one
PubChem CID156582587
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one
SMILESCC1(C)C[C@@H]2[C@@H]3C(=O)[C@@H](CO)C[C@H]3[C@H](O)[C@@]2(C)C1
InChIInChI=1S/C15H24O3/c1-14(2)5-10-11-9(4-8(6-16)12(11)17)13(18)15(10,3)7-14/h8-11,13,16,18H,4-7H2,1-3H3/t8-,9-,10-,11-,13+,15+/m1/s1
InChIKeyUYPRSHHFDIUCHN-LVKXLNOLSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one
CID 21578515
Chondroterpene E
CID 139589728
(1R,2R,3S,7R,8R,10S,12R,13R,16R)-2,7,8,10,12-pentahydroxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecan-5-one
CID 10595214
Hirsutuminoid N
CID 170989689
(1R,4R,6R,9R,10R,11R)-2,7-dihydroxytetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 365927
(3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one
CID 24862244
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-hydroxy-5,9-dimethyl-
CID 592091
(1S,5S,8S)-10-hydroxy-3,3,5-trimethyltricyclo[6.3.0.01,5]undecan-2-one
CID 16751416
(1R,3S,5R,8S)-3-hydroxy-5,8-dimethyltricyclo[6.3.0.01,5]undecan-6-one
CID 23650014
(3aS,3bR,6aR,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one
CID 24886395
(3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one
CID 134856918
(5S,8S)-10-hydroxy-3,3,5-trimethyltricyclo[6.3.0.01,5]undecan-2-one
CID 135038511

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one?
The IUPAC name of (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one (CID 156582587) is (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one.
What is the SMILES notation for (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one?
The canonical SMILES for (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one is CC1(C)C[C@@H]2[C@@H]3C(=O)[C@@H](CO)C[C@H]3[C@H](O)[C@@]2(C)C1.
What is the InChIKey of (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one?
The InChIKey is UYPRSHHFDIUCHN-LVKXLNOLSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)5-10-11-9(4-8(6-16)12(11)17)13(18)15(10,3)7-14/h8-11,13,16,18H,4-7H2,1-3H3/t8-,9-,10-,11-,13+,15+/m1/s1.
What are the key properties of (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one?
(2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one has a molecular weight of 252.35 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,3bR,6aS,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,5,6a-trimethyl-1,2,3a,3b,4,6,7,7a-octahydrocyclopenta[a]pentalen-3-one is sourced from PubChem (CID 156582587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).