6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

C22H24O6 — CID 10833898

IUPAC6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1ccc2c(c1)CC1COC(=O)C1C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H24O6/c1-24-15-5-6-16-12(8-15)7-14-11-28-22(23)20(14)19(16)13-9-17(25-2)21(27-4)18(10-13)26-3/h5-6,8-10,14,19-20H,7,11H2,1-4H3
InChIKeyOQEWQDKQGBMMBA-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.20
Rot. Bonds5

About 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 10833898) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID10833898
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
SMILESCOc1ccc2c(c1)CC1COC(=O)C1C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H24O6/c1-24-15-5-6-16-12(8-15)7-14-11-28-22(23)20(14)19(16)13-9-17(25-2)21(27-4)18(10-13)26-3/h5-6,8-10,14,19-20H,7,11H2,1-4H3
InChIKeyOQEWQDKQGBMMBA-UHFFFAOYSA-N
XLogP3.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,4R,9aR)-6,7-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
CID 10937909
methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
CID 11123318
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
(3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
CID 132938152
4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3581045
(5R,5aR)-5-(3,4-dihydroxy-5-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 10429221
(5aS,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6713270
(5aS,8aR,9S)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11864334
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] N-phenylcarbamate
CID 10141899
ethane;6-ethenyl-5-[(Z)-prop-1-enyl]-7-(3,4,5-trimethoxyphenyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 144683145
5-[4-[2-(4-aminophenyl)ethyl]-3,5-dimethoxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 171535272
(3aS,4R,9S,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 162951250

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one (CID 10833898) is 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one is COc1ccc2c(c1)CC1COC(=O)C1C2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is OQEWQDKQGBMMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-24-15-5-6-16-12(8-15)7-14-11-28-22(23)20(14)19(16)13-9-17(25-2)21(27-4)18(10-13)26-3/h5-6,8-10,14,19-20H,7,11H2,1-4H3.
What are the key properties of 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one?
6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 384.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 10833898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).