(1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one

C15H24O3 — CID 45270510

IUPAC(1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one
SMILESC/C1=C/C(=O)[C@@H](O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1
InChIInChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-12,14,16,18H,4-5,7-8H2,1-3H3/b9-6-/t10-,11-,12-,14-/m0/s1
InChIKeyRCNNSAWFPVOGAA-QCDYRJBNSA-N
MW252.35 g/mol
LogP1.93
Rot. Bonds1

About (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one

(1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one (PubChem CID 45270510) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one.

Molecular Properties

Compound Name(1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one
PubChem CID45270510
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one
SMILESC/C1=C/C(=O)[C@@H](O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1
InChIInChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-12,14,16,18H,4-5,7-8H2,1-3H3/b9-6-/t10-,11-,12-,14-/m0/s1
InChIKeyRCNNSAWFPVOGAA-QCDYRJBNSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-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

4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
3-epi-Perforenone A
CID 639667
(4R)-4-[(3S)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 23583100
Buddledin B
CID 44593338
7-Hydroxy-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 15601421
3-Hydroxysolavetivone
CID 15601422
(4R)-4-[(3R)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 156011196
(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 98080849
Phomophyllin C
CID 139589999
Phomophyllin D
CID 139590000
Phomophyllin E
CID 139590001
Phomophyllin G
CID 139590003

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one?
The IUPAC name of (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one (CID 45270510) is (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one.
What is the SMILES notation for (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one?
The canonical SMILES for (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one is C/C1=C/C(=O)[C@@H](O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1.
What is the InChIKey of (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one?
The InChIKey is RCNNSAWFPVOGAA-QCDYRJBNSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-12,14,16,18H,4-5,7-8H2,1-3H3/b9-6-/t10-,11-,12-,14-/m0/s1.
What are the key properties of (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one?
(1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one has a molecular weight of 252.35 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5Z,9S)-3-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-4-one is sourced from PubChem (CID 45270510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).