(3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one

C21H32O3 — CID 170982222

IUPAC(3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
SMILESCOCC1=C2C[C@@]3(C)CCC(C(C)C)=C3[C@@H](O)C(=O)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C21H32O3/c1-12(2)15-8-9-21(4)10-17-14(11-24-5)6-7-16(17)13(3)19(22)20(23)18(15)21/h12-13,16,20,23H,6-11H2,1-5H3/t13-,16+,20-,21-/m1/s1
InChIKeyDTUOGIWBONTMHN-JKDHXBHNSA-N
MW332.48 g/mol
LogP4.06
Rot. Bonds3

About (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one

(3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one (PubChem CID 170982222) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one.

Molecular Properties

Compound Name(3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
PubChem CID170982222
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
SMILESCOCC1=C2C[C@@]3(C)CCC(C(C)C)=C3[C@@H](O)C(=O)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C21H32O3/c1-12(2)15-8-9-21(4)10-17-14(11-24-5)6-7-16(17)13(3)19(22)20(23)18(15)21/h12-13,16,20,23H,6-11H2,1-5H3/t13-,16+,20-,21-/m1/s1
InChIKeyDTUOGIWBONTMHN-JKDHXBHNSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-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

(2R,3S,9S,10R,11S)-2,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-5-one
CID 156009644
Alterbrassicicene D
CID 156581099
(3R,10R,11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
CID 170982251
4-[(1R,6S)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid
CID 14736677
4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid
CID 134893070
[(E,2S,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate
CID 89818586
[(E,5R,8S)-5-hydroxy-3,4,7,7,8-pentamethyl-6-oxodec-3-en-2-yl] (3S)-2,3,5-trimethylhexanoate
CID 121297999
(3S,5S,10R,11S)-5-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
CID 170982230
14-(Methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
CID 170982233
(3R,10R,11S,13R)-13-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
CID 170982241
(8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
CID 170982246
(1E,3R,8R,10R,14S)-8-hydroxy-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
CID 174316403

Frequently Asked Questions

What is the IUPAC name of (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one?
The IUPAC name of (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one (CID 170982222) is (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one.
What is the SMILES notation for (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one?
The canonical SMILES for (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one is COCC1=C2C[C@@]3(C)CCC(C(C)C)=C3[C@@H](O)C(=O)[C@H](C)[C@@H]2CC1.
What is the InChIKey of (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one?
The InChIKey is DTUOGIWBONTMHN-JKDHXBHNSA-N. The full InChI is InChI=1S/C21H32O3/c1-12(2)15-8-9-21(4)10-17-14(11-24-5)6-7-16(17)13(3)19(22)20(23)18(15)21/h12-13,16,20,23H,6-11H2,1-5H3/t13-,16+,20-,21-/m1/s1.
What are the key properties of (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one?
(3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one has a molecular weight of 332.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,10R,11S)-8-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one is sourced from PubChem (CID 170982222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).