(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one

C20H30O — CID 15377906

IUPAC(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one
SMILESCC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3C/C=C(/C)[C@@H]2CC1=O
InChIInChI=1S/C20H30O/c1-12(2)15-8-9-20(5)11-17-14(4)19(21)10-16(17)13(3)6-7-18(15)20/h6,12,15-16,18H,7-11H2,1-5H3/b13-6-/t15-,16-,18+,20-/m0/s1
InChIKeyINDQHMQHKNSFDS-DYWYNRKGSA-N
MW286.46 g/mol
LogP5.32
Rot. Bonds1

About (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one

(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one (PubChem CID 15377906) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one.

Molecular Properties

Compound Name(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one
PubChem CID15377906
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one
SMILESCC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3C/C=C(/C)[C@@H]2CC1=O
InChIInChI=1S/C20H30O/c1-12(2)15-8-9-20(5)11-17-14(4)19(21)10-16(17)13(3)6-7-18(15)20/h6,12,15-16,18H,7-11H2,1-5H3/b13-6-/t15-,16-,18+,20-/m0/s1
InChIKeyINDQHMQHKNSFDS-DYWYNRKGSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one?
The IUPAC name of (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one (CID 15377906) is (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one.
What is the SMILES notation for (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one?
The canonical SMILES for (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one is CC1=C2C[C@]3(C)CC[C@@H](C(C)C)[C@H]3C/C=C(/C)[C@@H]2CC1=O.
What is the InChIKey of (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one?
The InChIKey is INDQHMQHKNSFDS-DYWYNRKGSA-N. The full InChI is InChI=1S/C20H30O/c1-12(2)15-8-9-20(5)11-17-14(4)19(21)10-16(17)13(3)6-7-18(15)20/h6,12,15-16,18H,7-11H2,1-5H3/b13-6-/t15-,16-,18+,20-/m0/s1.
What are the key properties of (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one?
(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one has a molecular weight of 286.46 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one is sourced from PubChem (CID 15377906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).