10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid

C28H22O13 — CID 156582344

About 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid

10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (PubChem CID 156582344) has the molecular formula C28H22O13 and a molecular weight of 566.47 g/mol. Its IUPAC name is 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
• PubChem CID: 156582344
• Molecular Formula: C28H22O13
• Molecular Weight: 566.47 g/mol
• Exact Mass: 566.11
• IUPAC Name: 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
• SMILES: COC(=O)c1c(C)c(Cc2c(O)c(C(=O)O)c(C)c3c2OC(=O)c2c(C)cc(O)c(C=O)c2O3)c(O)c(C=O)c1O
• InChI: InChI=1S/C28H22O13/c1-9-5-16(31)14(7-29)24-17(9)28(38)41-25-13(21(33)18(26(35)36)11(3)23(25)40-24)6-12-10(2)19(27(37)39-4)22(34)15(8-30)20(12)32/h5,7-8,31-34H,6H2,1-4H3,(H,35,36)
• InChIKey: INHPMDSWWKTLAJ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 214.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?

The IUPAC name of 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (CID 156582344) is 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid.

What is the SMILES notation for 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?

The canonical SMILES for 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid is COC(=O)c1c(C)c(Cc2c(O)c(C(=O)O)c(C)c3c2OC(=O)c2c(C)cc(O)c(C=O)c2O3)c(O)c(C=O)c1O.

What is the InChIKey of 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?

The InChIKey is INHPMDSWWKTLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O13/c1-9-5-16(31)14(7-29)24-17(9)28(38)41-25-13(21(33)18(26(35)36)11(3)23(25)40-24)6-12-10(2)19(27(37)39-4)22(34)15(8-30)20(12)32/h5,7-8,31-34H,6H2,1-4H3,(H,35,36).

What are the key properties of 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?

10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid has a molecular weight of 566.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid is sourced from PubChem (CID 156582344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).