1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one

C15H12O6 — CID 42625152

IUPAC1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one
SMILESCc1cc(O)c2c(c1)OC(=O)c1c(O)ccc(O)c1C2O
InChIInChI=1S/C15H12O6/c1-6-4-9(18)11-10(5-6)21-15(20)13-8(17)3-2-7(16)12(13)14(11)19/h2-5,14,16-19H,1H3
InChIKeyOKGOCLVCSBMRGC-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.73
Rot. Bonds

About 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one

1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one (PubChem CID 42625152) has the molecular formula C15H12O6 and a molecular weight of 288.25 g/mol. Its IUPAC name is 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one.

Molecular Properties

Compound Name1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one
PubChem CID42625152
Molecular FormulaC15H12O6
Molecular Weight288.25 g/mol
Exact Mass288.06
IUPAC Name1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one
SMILESCc1cc(O)c2c(c1)OC(=O)c1c(O)ccc(O)c1C2O
InChIInChI=1S/C15H12O6/c1-6-4-9(18)11-10(5-6)21-15(20)13-8(17)3-2-7(16)12(13)14(11)19/h2-5,14,16-19H,1H3
InChIKeyOKGOCLVCSBMRGC-UHFFFAOYSA-N
XLogP1.73
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one?
The IUPAC name of 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one (CID 42625152) is 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one.
What is the SMILES notation for 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one?
The canonical SMILES for 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one is Cc1cc(O)c2c(c1)OC(=O)c1c(O)ccc(O)c1C2O.
What is the InChIKey of 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one?
The InChIKey is OKGOCLVCSBMRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6/c1-6-4-9(18)11-10(5-6)21-15(20)13-8(17)3-2-7(16)12(13)14(11)19/h2-5,14,16-19H,1H3.
What are the key properties of 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one?
1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one has a molecular weight of 288.25 g/mol, XLogP of 1.73, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,10,11-tetrahydroxy-3-methyl-11H-benzo[c][1]benzoxepin-6-one is sourced from PubChem (CID 42625152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).