2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one

C26H16O9 — CID 121435059

IUPAC2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
SMILESCC(=O)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)ccc2c1=O
InChIInChI=1S/C26H16O9/c1-10(27)14-6-16-25(33)15-7-18(30)19(31)8-21(15)35-26(16)22(11(2)28)23(14)17-9-34-20-5-12(29)3-4-13(20)24(17)32/h3-9,29-31H,1-2H3
InChIKeyDDCWVHGXXXSCDG-UHFFFAOYSA-N
MW472.41 g/mol
LogP4.24
Rot. Bonds3

About 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one

2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one (PubChem CID 121435059) has the molecular formula C26H16O9 and a molecular weight of 472.41 g/mol. Its IUPAC name is 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one.

Molecular Properties

Compound Name2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
PubChem CID121435059
Molecular FormulaC26H16O9
Molecular Weight472.41 g/mol
Exact Mass472.08
IUPAC Name2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
SMILESCC(=O)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)ccc2c1=O
InChIInChI=1S/C26H16O9/c1-10(27)14-6-16-25(33)15-7-18(30)19(31)8-21(15)35-26(16)22(11(2)28)23(14)17-9-34-20-5-12(29)3-4-13(20)24(17)32/h3-9,29-31H,1-2H3
InChIKeyDDCWVHGXXXSCDG-UHFFFAOYSA-N
XLogP4.24
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
CID 121443333
2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one
CID 121442037
5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid
CID 121443255
2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one
CID 121442057
2,4-diacetyl-3-[7-(methoxymethoxy)-4-oxochromen-3-yl]-6,7-dimethylxanthen-9-one
CID 121442082
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-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one
CID 58911350
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
3-acetyl-8-hydroxy-2-methylchromeno[2,3-b]pyridin-5-one
CID 24975652
2,3,7-trihydroxyxanthen-9-one
CID 14528805
2,3,5,7-tetrahydroxyxanthen-9-one
CID 162847405
7-hydroxy-3-methylchromen-4-one
CID 13419593

Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one?
The IUPAC name of 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one (CID 121435059) is 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one.
What is the SMILES notation for 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one?
The canonical SMILES for 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one is CC(=O)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(O)ccc2c1=O.
What is the InChIKey of 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one?
The InChIKey is DDCWVHGXXXSCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O9/c1-10(27)14-6-16-25(33)15-7-18(30)19(31)8-21(15)35-26(16)22(11(2)28)23(14)17-9-34-20-5-12(29)3-4-13(20)24(17)32/h3-9,29-31H,1-2H3.
What are the key properties of 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one?
2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one has a molecular weight of 472.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-6,7-dihydroxy-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one is sourced from PubChem (CID 121435059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).