3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

C16H24O2 — CID 85107318

IUPAC3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCOC1C(=O)C(C)=C2CCC(C)=CCC2(C)C1C
InChIInChI=1S/C16H24O2/c1-10-6-7-13-11(2)14(17)15(18-5)12(3)16(13,4)9-8-10/h8,12,15H,6-7,9H2,1-5H3
InChIKeyBACDYFMVVCEZJI-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.67
Rot. Bonds1

About 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (PubChem CID 85107318) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.

Molecular Properties

Compound Name3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
PubChem CID85107318
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCOC1C(=O)C(C)=C2CCC(C)=CCC2(C)C1C
InChIInChI=1S/C16H24O2/c1-10-6-7-13-11(2)14(17)15(18-5)12(3)16(13,4)9-8-10/h8,12,15H,6-7,9H2,1-5H3
InChIKeyBACDYFMVVCEZJI-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one with MolForge

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Related Compounds

(1R,2R,4E,9S)-2-(Acetyloxy)-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undec-4-en-3-one
CID 5281514
3-epi-Perforenone A
CID 639667
(3S,5R,8E,12R,13R)-9,12,13-trimethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 168283401
(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 11218401
1-[(2R,3S)-3-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]oxiran-2-yl]ethanone
CID 162911834
5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
Heliotropinone A
CID 10402654
1-[3-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-oxiranyl]ethanone
CID 538944
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
(4,11,11-Trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl) acetate
CID 432739
(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 10060589

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The IUPAC name of 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (CID 85107318) is 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.
What is the SMILES notation for 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The canonical SMILES for 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is COC1C(=O)C(C)=C2CCC(C)=CCC2(C)C1C.
What is the InChIKey of 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The InChIKey is BACDYFMVVCEZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-10-6-7-13-11(2)14(17)15(18-5)12(3)16(13,4)9-8-10/h8,12,15H,6-7,9H2,1-5H3.
What are the key properties of 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is sourced from PubChem (CID 85107318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).