(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

C21H32O3 — CID 170982230

IUPAC(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
SMILESCOCC1=C2C[C@@]3(C)C[C@H](O)C(C(C)C)=C3CC(=O)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C21H32O3/c1-12(2)20-17-8-18(22)13(3)15-7-6-14(11-24-5)16(15)9-21(17,4)10-19(20)23/h12-13,15,19,23H,6-11H2,1-5H3/t13-,15+,19+,21+/m1/s1
InChIKeyYRAQJRYHAGRGCB-GNAYUZIESA-N
MW332.48 g/mol
LogP4.06
Rot. Bonds3

About (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

(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 (PubChem CID 170982230) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170982230
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(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
SMILESCOCC1=C2C[C@@]3(C)C[C@H](O)C(C(C)C)=C3CC(=O)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C21H32O3/c1-12(2)20-17-8-18(22)13(3)15-7-6-14(11-24-5)16(15)9-21(17,4)10-19(20)23/h12-13,15,19,23H,6-11H2,1-5H3/t13-,15+,19+,21+/m1/s1
InChIKeyYRAQJRYHAGRGCB-GNAYUZIESA-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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC1=C2C[C@@]3(C)C[C@H](O)C(C(C)C)=C3CC(=O)[C@H](C)[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is YRAQJRYHAGRGCB-GNAYUZIESA-N. The full InChI is InChI=1S/C21H32O3/c1-12(2)20-17-8-18(22)13(3)15-7-6-14(11-24-5)16(15)9-21(17,4)10-19(20)23/h12-13,15,19,23H,6-11H2,1-5H3/t13-,15+,19+,21+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 170982230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).