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

C21H32O2 — CID 170982251

IUPAC(3R,10R,11S)-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)=C3CC(=O)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C21H32O2/c1-13(2)16-8-9-21(4)11-18-15(12-23-5)6-7-17(18)14(3)20(22)10-19(16)21/h13-14,17H,6-12H2,1-5H3/t14-,17+,21-/m1/s1
InChIKeyYBOMFCAXPZAHSV-DAESXHAQSA-N
MW316.49 g/mol
LogP5.09
Rot. Bonds3

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

(3R,10R,11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one (PubChem CID 170982251) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (3R,10R,11S)-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,10R,11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one
PubChem CID170982251
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(3R,10R,11S)-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)=C3CC(=O)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C21H32O2/c1-13(2)16-8-9-21(4)11-18-15(12-23-5)6-7-17(18)14(3)20(22)10-19(16)21/h13-14,17H,6-12H2,1-5H3/t14-,17+,21-/m1/s1
InChIKeyYBOMFCAXPZAHSV-DAESXHAQSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R,10R,11S)-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,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) is (3R,10R,11S)-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,10R,11S)-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,10R,11S)-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)=C3CC(=O)[C@H](C)[C@@H]2CC1.
What is the InChIKey of (3R,10R,11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one?
The InChIKey is YBOMFCAXPZAHSV-DAESXHAQSA-N. The full InChI is InChI=1S/C21H32O2/c1-13(2)16-8-9-21(4)11-18-15(12-23-5)6-7-17(18)14(3)20(22)10-19(16)21/h13-14,17H,6-12H2,1-5H3/t14-,17+,21-/m1/s1.
What are the key properties of (3R,10R,11S)-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-dien-9-one?
(3R,10R,11S)-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 316.49 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10R,11S)-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 170982251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).