15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one

C17H20O3 — CID 101070843

IUPAC15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one
SMILESCOC1(O)C2=C(C)CCC1C(=O)c1ccccc1CC2
InChIInChI=1S/C17H20O3/c1-11-7-9-15-16(18)13-6-4-3-5-12(13)8-10-14(11)17(15,19)20-2/h3-6,15,19H,7-10H2,1-2H3
InChIKeyMVVQVXITKXECKC-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.88
Rot. Bonds1

About 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one

15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one (PubChem CID 101070843) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one.

Molecular Properties

Compound Name15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one
PubChem CID101070843
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one
SMILESCOC1(O)C2=C(C)CCC1C(=O)c1ccccc1CC2
InChIInChI=1S/C17H20O3/c1-11-7-9-15-16(18)13-6-4-3-5-12(13)8-10-14(11)17(15,19)20-2/h3-6,15,19H,7-10H2,1-2H3
InChIKeyMVVQVXITKXECKC-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-1-methyl-3-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 723557
(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
[4-(4-methylphenyl)-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexyl] acetate
CID 144517003
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]indol-2-one
CID 7394145
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
2-[(1S)-1-hydroxyethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 100977502
2-(2,2-diethoxyacetyl)-3,4-dihydro-2H-naphthalen-1-one
CID 62111490
6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione
CID 59771919
(3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1H-indol-2-one
CID 1425696
6-fluoro-3-hydroxy-3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-1H-indol-2-one
CID 175039015
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 11105878

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one?
The IUPAC name of 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one (CID 101070843) is 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one.
What is the SMILES notation for 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one?
The canonical SMILES for 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one is COC1(O)C2=C(C)CCC1C(=O)c1ccccc1CC2.
What is the InChIKey of 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one?
The InChIKey is MVVQVXITKXECKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-11-7-9-15-16(18)13-6-4-3-5-12(13)8-10-14(11)17(15,19)20-2/h3-6,15,19H,7-10H2,1-2H3.
What are the key properties of 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one?
15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one has a molecular weight of 272.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-15-methoxy-12-methyltricyclo[9.3.1.03,8]pentadeca-3,5,7,11-tetraen-2-one is sourced from PubChem (CID 101070843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).