(7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C13H16O3 — CID 146187574

IUPAC(7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCOC1=CC2C3CC=CC3[C@@H]1C(=O)C2(C)O
InChIInChI=1S/C13H16O3/c1-13(15)9-6-10(16-2)11(12(13)14)8-5-3-4-7(8)9/h3,5-9,11,15H,4H2,1-2H3/t7?,8?,9?,11-,13?/m0/s1
InChIKeyIIGXNWYRHNWJEH-CWMRXXDBSA-N
MW220.27 g/mol
LogP1.29
Rot. Bonds1

About (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

(7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 146187574) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID146187574
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCOC1=CC2C3CC=CC3[C@@H]1C(=O)C2(C)O
InChIInChI=1S/C13H16O3/c1-13(15)9-6-10(16-2)11(12(13)14)8-5-3-4-7(8)9/h3,5-9,11,15H,4H2,1-2H3/t7?,8?,9?,11-,13?/m0/s1
InChIKeyIIGXNWYRHNWJEH-CWMRXXDBSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.29
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 (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 146187574) is (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is COC1=CC2C3CC=CC3[C@@H]1C(=O)C2(C)O.
What is the InChIKey of (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is IIGXNWYRHNWJEH-CWMRXXDBSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(15)9-6-10(16-2)11(12(13)14)8-5-3-4-7(8)9/h3,5-9,11,15H,4H2,1-2H3/t7?,8?,9?,11-,13?/m0/s1.
What are the key properties of (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 220.27 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-hydroxy-11-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 146187574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).