3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid

C27H18O12 — CID 58911352

IUPAC3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid
SMILESCC(=O)c1c(C)c(C(=O)C2COc3cc(O)c(O)c(C(=O)O)c3C2=O)cc2c(=O)c3cc(O)c(O)cc3oc12
InChIInChI=1S/C27H18O12/c1-8-10(22(32)13-7-38-18-6-16(31)25(35)21(27(36)37)20(18)24(13)34)3-12-23(33)11-4-14(29)15(30)5-17(11)39-26(12)19(8)9(2)28/h3-6,13,29-31,35H,7H2,1-2H3,(H,36,37)
InChIKeyKPFXEGGYYHHKOE-UHFFFAOYSA-N
MW534.43 g/mol
LogP3.05
Rot. Bonds4

About 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid

3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid (PubChem CID 58911352) has the molecular formula C27H18O12 and a molecular weight of 534.43 g/mol. Its IUPAC name is 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid
PubChem CID58911352
Molecular FormulaC27H18O12
Molecular Weight534.43 g/mol
Exact Mass534.08
IUPAC Name3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid
SMILESCC(=O)c1c(C)c(C(=O)C2COc3cc(O)c(O)c(C(=O)O)c3C2=O)cc2c(=O)c3cc(O)c(O)cc3oc12
InChIInChI=1S/C27H18O12/c1-8-10(22(32)13-7-38-18-6-16(31)25(35)21(27(36)37)20(18)24(13)34)3-12-23(33)11-4-14(29)15(30)5-17(11)39-26(12)19(8)9(2)28/h3-6,13,29-31,35H,7H2,1-2H3,(H,36,37)
InChIKeyKPFXEGGYYHHKOE-UHFFFAOYSA-N
XLogP3.05
TPSA208.87 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.43
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid?
The IUPAC name of 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid (CID 58911352) is 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid.
What is the SMILES notation for 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid?
The canonical SMILES for 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid is CC(=O)c1c(C)c(C(=O)C2COc3cc(O)c(O)c(C(=O)O)c3C2=O)cc2c(=O)c3cc(O)c(O)cc3oc12.
What is the InChIKey of 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid?
The InChIKey is KPFXEGGYYHHKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O12/c1-8-10(22(32)13-7-38-18-6-16(31)25(35)21(27(36)37)20(18)24(13)34)3-12-23(33)11-4-14(29)15(30)5-17(11)39-26(12)19(8)9(2)28/h3-6,13,29-31,35H,7H2,1-2H3,(H,36,37).
What are the key properties of 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid?
3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid has a molecular weight of 534.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-6,7-dihydroxy-3-methyl-9-oxoxanthene-2-carbonyl)-6,7-dihydroxy-4-oxo-2,3-dihydrochromene-5-carboxylic acid is sourced from PubChem (CID 58911352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).