5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid

C27H18O13 — CID 163045924

IUPAC5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid
SMILESCC(=O)c1c(C)c(C(=O)[C@@]2(O)COc3cc(O)c(O)cc3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12
InChIInChI=1S/C27H18O13/c1-8-10(24(34)27(38)7-39-16-5-14(30)13(29)4-11(16)25(27)35)3-12-21(32)19-17(40-23(12)18(8)9(2)28)6-15(31)22(33)20(19)26(36)37/h3-6,29-31,33,38H,7H2,1-2H3,(H,36,37)/t27-/m0/s1
InChIKeyZFYVQYPQSSHPTI-MHZLTWQESA-N
MW550.43 g/mol
LogP2.17
Rot. Bonds4

About 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid

5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid (PubChem CID 163045924) has the molecular formula C27H18O13 and a molecular weight of 550.43 g/mol. Its IUPAC name is 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid
PubChem CID163045924
Molecular FormulaC27H18O13
Molecular Weight550.43 g/mol
Exact Mass550.07
IUPAC Name5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid
SMILESCC(=O)c1c(C)c(C(=O)[C@@]2(O)COc3cc(O)c(O)cc3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12
InChIInChI=1S/C27H18O13/c1-8-10(24(34)27(38)7-39-16-5-14(30)13(29)4-11(16)25(27)35)3-12-21(32)19-17(40-23(12)18(8)9(2)28)6-15(31)22(33)20(19)26(36)37/h3-6,29-31,33,38H,7H2,1-2H3,(H,36,37)/t27-/m0/s1
InChIKeyZFYVQYPQSSHPTI-MHZLTWQESA-N
XLogP2.17
TPSA229.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.43
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid?
The IUPAC name of 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid (CID 163045924) is 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid.
What is the SMILES notation for 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid?
The canonical SMILES for 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid is CC(=O)c1c(C)c(C(=O)[C@@]2(O)COc3cc(O)c(O)cc3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12.
What is the InChIKey of 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid?
The InChIKey is ZFYVQYPQSSHPTI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H18O13/c1-8-10(24(34)27(38)7-39-16-5-14(30)13(29)4-11(16)25(27)35)3-12-21(32)19-17(40-23(12)18(8)9(2)28)6-15(31)22(33)20(19)26(36)37/h3-6,29-31,33,38H,7H2,1-2H3,(H,36,37)/t27-/m0/s1.
What are the key properties of 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid?
5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid has a molecular weight of 550.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,3-dihydroxy-6-methyl-9-oxo-7-[(3S)-3,6,7-trihydroxy-4-oxo-2H-chromene-3-carbonyl]xanthene-1-carboxylic acid is sourced from PubChem (CID 163045924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).