4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione

C20H18O6 — CID 10522053

IUPAC4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione
SMILESCOc1ccc(C2(O)c3ccccc3C(=O)C3C(=O)OCC32)cc1OC
InChIInChI=1S/C20H18O6/c1-24-15-8-7-11(9-16(15)25-2)20(23)13-6-4-3-5-12(13)18(21)17-14(20)10-26-19(17)22/h3-9,14,17,23H,10H2,1-2H3
InChIKeyZSQGPACGNJUFSH-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.93
Rot. Bonds3

About 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione

4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione (PubChem CID 10522053) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione
PubChem CID10522053
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione
SMILESCOc1ccc(C2(O)c3ccccc3C(=O)C3C(=O)OCC32)cc1OC
InChIInChI=1S/C20H18O6/c1-24-15-8-7-11(9-16(15)25-2)20(23)13-6-4-3-5-12(13)18(21)17-14(20)10-26-19(17)22/h3-9,14,17,23H,10H2,1-2H3
InChIKeyZSQGPACGNJUFSH-UHFFFAOYSA-N
XLogP1.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-2-(3,4-dimethoxyphenyl)-2-hydroxy-3-methyl-3H-chromen-4-one
CID 22880444
(5'S,5'aS,8'aS)-5'-(3,4-dimethoxyphenyl)-5'-hydroxyspiro[1,3-dithiane-2,9'-8,8a-dihydro-5aH-[2]benzofuro[6,5-f][1,3]benzodioxole]-6'-one
CID 11060025
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 139085157
(3R,4R)-5,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-one
CID 72707434
4-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-3-[(4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10697635
2-(3,4-dimethoxyphenyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 101455573
(3R,3aS,6aS)-3-(3,4-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
CID 162900839
2-[3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]phenol
CID 139816614
methyl 2-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 86045599
(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione
CID 98107543
(1S,2S,5R)-3,4-dibromo-2-(3,4-dimethoxyphenyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-2-ol
CID 11177546

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione (CID 10522053) is 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione is COc1ccc(C2(O)c3ccccc3C(=O)C3C(=O)OCC32)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione?
The InChIKey is ZSQGPACGNJUFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-24-15-8-7-11(9-16(15)25-2)20(23)13-6-4-3-5-12(13)18(21)17-14(20)10-26-19(17)22/h3-9,14,17,23H,10H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione?
4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione has a molecular weight of 354.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione is sourced from PubChem (CID 10522053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).