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

C28H24O12 — CID 132553223

IUPAC1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid
SMILESCOC(=O)c1c(C)c(Cc2c(O)c(C(=O)O)c(C)c3c2Oc2c(C=O)c(O)cc(C)c2C(=O)O3)c(O)c(C)c1O
InChIInChI=1S/C28H24O12/c1-9-6-16(30)15(8-29)24-17(9)28(37)40-23-11(3)18(26(34)35)22(33)14(25(23)39-24)7-13-10(2)19(27(36)38-5)21(32)12(4)20(13)31/h6,8,30-33H,7H2,1-5H3,(H,34,35)
InChIKeyRLAVQBCJJGLTBJ-UHFFFAOYSA-N
MW552.49 g/mol
LogP3.96
Rot. Bonds5

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

1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid (PubChem CID 132553223) has the molecular formula C28H24O12 and a molecular weight of 552.49 g/mol. Its IUPAC name is 1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid
PubChem CID132553223
Molecular FormulaC28H24O12
Molecular Weight552.49 g/mol
Exact Mass552.13
IUPAC Name1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid
SMILESCOC(=O)c1c(C)c(Cc2c(O)c(C(=O)O)c(C)c3c2Oc2c(C=O)c(O)cc(C)c2C(=O)O3)c(O)c(C)c1O
InChIInChI=1S/C28H24O12/c1-9-6-16(30)15(8-29)24-17(9)28(37)40-23-11(3)18(26(34)35)22(33)14(25(23)39-24)7-13-10(2)19(27(36)38-5)21(32)12(4)20(13)31/h6,8,30-33H,7H2,1-5H3,(H,34,35)
InChIKeyRLAVQBCJJGLTBJ-UHFFFAOYSA-N
XLogP3.96
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid (CID 132553223) is 1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid is COC(=O)c1c(C)c(Cc2c(O)c(C(=O)O)c(C)c3c2Oc2c(C=O)c(O)cc(C)c2C(=O)O3)c(O)c(C)c1O.
What is the InChIKey of 1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid?
The InChIKey is RLAVQBCJJGLTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O12/c1-9-6-16(30)15(8-29)24-17(9)28(37)40-23-11(3)18(26(34)35)22(33)14(25(23)39-24)7-13-10(2)19(27(36)38-5)21(32)12(4)20(13)31/h6,8,30-33H,7H2,1-5H3,(H,34,35).
What are the key properties of 1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid?
1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid has a molecular weight of 552.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid is sourced from PubChem (CID 132553223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).