5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid

C27H16O10 — CID 121443255

IUPAC5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid
SMILESCC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)ccc3oc2c(C(C)=O)c1-c1coc2cc(O)ccc2c1=O
InChIInChI=1S/C27H16O10/c1-10(28)14-8-15-25(33)23-18(6-5-17(31)22(23)27(34)35)37-26(15)20(11(2)29)21(14)16-9-36-19-7-12(30)3-4-13(19)24(16)32/h3-9,30-31H,1-2H3,(H,34,35)
InChIKeyLAMPEVPCQUJGJO-UHFFFAOYSA-N
MW500.42 g/mol
LogP4.23
Rot. Bonds4

About 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid

5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid (PubChem CID 121443255) has the molecular formula C27H16O10 and a molecular weight of 500.42 g/mol. Its IUPAC name is 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid.

Molecular Properties

Compound Name5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid
PubChem CID121443255
Molecular FormulaC27H16O10
Molecular Weight500.42 g/mol
Exact Mass500.07
IUPAC Name5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid
SMILESCC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)ccc3oc2c(C(C)=O)c1-c1coc2cc(O)ccc2c1=O
InChIInChI=1S/C27H16O10/c1-10(28)14-8-15-25(33)23-18(6-5-17(31)22(23)27(34)35)37-26(15)20(11(2)29)21(14)16-9-36-19-7-12(30)3-4-13(19)24(16)32/h3-9,30-31H,1-2H3,(H,34,35)
InChIKeyLAMPEVPCQUJGJO-UHFFFAOYSA-N
XLogP4.23
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
CID 121435059
2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
CID 121443333
5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid
CID 12044925
2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one
CID 121442057
2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one
CID 121442037
2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one
CID 121442082
5,7-diacetyl-6-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid
CID 12044932
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
7-hydroxy-3-methylchromen-4-one
CID 13419593
7-hydroxy-3-[2,4,5-tri(propan-2-yl)phenyl]chromen-4-one
CID 11024901
7-hydroxy-3-(1-methylpyridin-1-ium-2-yl)chromen-4-one
CID 5397271

Frequently Asked Questions

What is the IUPAC name of 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid?
The IUPAC name of 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid (CID 121443255) is 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid.
What is the SMILES notation for 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid?
The canonical SMILES for 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid is CC(=O)c1cc2c(=O)c3c(C(=O)O)c(O)ccc3oc2c(C(C)=O)c1-c1coc2cc(O)ccc2c1=O.
What is the InChIKey of 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid?
The InChIKey is LAMPEVPCQUJGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16O10/c1-10(28)14-8-15-25(33)23-18(6-5-17(31)22(23)27(34)35)37-26(15)20(11(2)29)21(14)16-9-36-19-7-12(30)3-4-13(19)24(16)32/h3-9,30-31H,1-2H3,(H,34,35).
What are the key properties of 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid?
5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid has a molecular weight of 500.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid is sourced from PubChem (CID 121443255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).