(1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one

C19H28O2 — CID 134951198

IUPAC(1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one
SMILESCC(C)[C@H]1CC[C@]23C[C@@H]4CCC=C4[C@@]2(C)C(=O)[C@@H](O)[C@]13C
InChIInChI=1S/C19H28O2/c1-11(2)13-8-9-19-10-12-6-5-7-14(12)18(19,4)16(21)15(20)17(13,19)3/h7,11-13,15,20H,5-6,8-10H2,1-4H3/t12-,13+,15+,17-,18-,19+/m0/s1
InChIKeyXIMLXFCETKAWBC-QZTWYXCRSA-N
MW288.43 g/mol
LogP3.74
Rot. Bonds1

About (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one

(1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one (PubChem CID 134951198) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one.

Molecular Properties

Compound Name(1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one
PubChem CID134951198
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one
SMILESCC(C)[C@H]1CC[C@]23C[C@@H]4CCC=C4[C@@]2(C)C(=O)[C@@H](O)[C@]13C
InChIInChI=1S/C19H28O2/c1-11(2)13-8-9-19-10-12-6-5-7-14(12)18(19,4)16(21)15(20)17(13,19)3/h7,11-13,15,20H,5-6,8-10H2,1-4H3/t12-,13+,15+,17-,18-,19+/m0/s1
InChIKeyXIMLXFCETKAWBC-QZTWYXCRSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one?
The IUPAC name of (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one (CID 134951198) is (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one.
What is the SMILES notation for (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one?
The canonical SMILES for (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one is CC(C)[C@H]1CC[C@]23C[C@@H]4CCC=C4[C@@]2(C)C(=O)[C@@H](O)[C@]13C.
What is the InChIKey of (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one?
The InChIKey is XIMLXFCETKAWBC-QZTWYXCRSA-N. The full InChI is InChI=1S/C19H28O2/c1-11(2)13-8-9-19-10-12-6-5-7-14(12)18(19,4)16(21)15(20)17(13,19)3/h7,11-13,15,20H,5-6,8-10H2,1-4H3/t12-,13+,15+,17-,18-,19+/m0/s1.
What are the key properties of (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one?
(1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one has a molecular weight of 288.43 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one is sourced from PubChem (CID 134951198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).