(1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one

C19H28O2 — CID 139193845

IUPAC(1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one
SMILESCC(C)C1=C2C[C@H](O)[C@H](C)C3=C(C[C@@]2(C)CC1)C(=O)CC3
InChIInChI=1S/C19H28O2/c1-11(2)13-7-8-19(4)10-15-14(5-6-17(15)20)12(3)18(21)9-16(13)19/h11-12,18,21H,5-10H2,1-4H3/t12-,18+,19-/m1/s1
InChIKeyPUDNKRBMGDYECE-ZUSMLRIVSA-N
MW288.43 g/mol
LogP4.19
Rot. Bonds1

About (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one

(1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one (PubChem CID 139193845) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one.

Molecular Properties

Compound Name(1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one
PubChem CID139193845
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one
SMILESCC(C)C1=C2C[C@H](O)[C@H](C)C3=C(C[C@@]2(C)CC1)C(=O)CC3
InChIInChI=1S/C19H28O2/c1-11(2)13-7-8-19(4)10-15-14(5-6-17(15)20)12(3)18(21)9-16(13)19/h11-12,18,21H,5-10H2,1-4H3/t12-,18+,19-/m1/s1
InChIKeyPUDNKRBMGDYECE-ZUSMLRIVSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one?
The IUPAC name of (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one (CID 139193845) is (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one.
What is the SMILES notation for (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one?
The canonical SMILES for (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one is CC(C)C1=C2C[C@H](O)[C@H](C)C3=C(C[C@@]2(C)CC1)C(=O)CC3.
What is the InChIKey of (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one?
The InChIKey is PUDNKRBMGDYECE-ZUSMLRIVSA-N. The full InChI is InChI=1S/C19H28O2/c1-11(2)13-7-8-19(4)10-15-14(5-6-17(15)20)12(3)18(21)9-16(13)19/h11-12,18,21H,5-10H2,1-4H3/t12-,18+,19-/m1/s1.
What are the key properties of (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one?
(1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one has a molecular weight of 288.43 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-9-hydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3(7),11-dien-4-one is sourced from PubChem (CID 139193845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).