6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one

C22H26O4 — CID 19388248

IUPAC6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one
SMILESCOc1ccc(C2CCC(=O)c3c(OC)cccc3C2(C)C)cc1OC
InChIInChI=1S/C22H26O4/c1-22(2)15(14-9-12-18(24-3)20(13-14)26-5)10-11-17(23)21-16(22)7-6-8-19(21)25-4/h6-9,12-13,15H,10-11H2,1-5H3
InChIKeyYYLUORHXSQPTRD-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.75
Rot. Bonds4

About 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one

6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one (PubChem CID 19388248) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one
PubChem CID19388248
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one
SMILESCOc1ccc(C2CCC(=O)c3c(OC)cccc3C2(C)C)cc1OC
InChIInChI=1S/C22H26O4/c1-22(2)15(14-9-12-18(24-3)20(13-14)26-5)10-11-17(23)21-16(22)7-6-8-19(21)25-4/h6-9,12-13,15H,10-11H2,1-5H3
InChIKeyYYLUORHXSQPTRD-UHFFFAOYSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one with MolForge

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Related Compounds

8-(3,4-dimethoxyphenyl)-4-methoxy-9,9-dimethyl-7,8-dihydro-5H-benzo[7]annulen-6-one
CID 19388232
3-(3,4-dimethoxyphenyl)-8-hydroxy-6-methoxy-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 19752647
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
(3aS,9bS)-6-methoxy-3a-methyl-5-methylidene-1,2,4,9b-tetrahydrocyclopenta[a]naphthalen-3-one
CID 10586260
(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine
CID 129407376
8-methoxyspiro[2,3-dihydronaphthalene-4,5'-bicyclo[2.2.1]hept-1-ene]-1-one
CID 67993742
(3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one
CID 10586259
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one (CID 19388248) is 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one is COc1ccc(C2CCC(=O)c3c(OC)cccc3C2(C)C)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one?
The InChIKey is YYLUORHXSQPTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-22(2)15(14-9-12-18(24-3)20(13-14)26-5)10-11-17(23)21-16(22)7-6-8-19(21)25-4/h6-9,12-13,15H,10-11H2,1-5H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one?
6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one has a molecular weight of 354.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-1-methoxy-5,5-dimethyl-7,8-dihydro-6H-benzo[7]annulen-9-one is sourced from PubChem (CID 19388248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).