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

C26H16O7 — CID 121443333

IUPAC2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
SMILESCC(=O)c1cc2c(=O)c3ccccc3oc2c(C(C)=O)c1-c1coc2cc(O)ccc2c1=O
InChIInChI=1S/C26H16O7/c1-12(27)17-10-18-24(30)15-5-3-4-6-20(15)33-26(18)22(13(2)28)23(17)19-11-32-21-9-14(29)7-8-16(21)25(19)31/h3-11,29H,1-2H3
InChIKeyRDNPFOGGTGMCBY-UHFFFAOYSA-N
MW440.41 g/mol
LogP4.83
Rot. Bonds3

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

2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one (PubChem CID 121443333) has the molecular formula C26H16O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is 2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one.

Molecular Properties

Compound Name2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
PubChem CID121443333
Molecular FormulaC26H16O7
Molecular Weight440.41 g/mol
Exact Mass440.09
IUPAC Name2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one
SMILESCC(=O)c1cc2c(=O)c3ccccc3oc2c(C(C)=O)c1-c1coc2cc(O)ccc2c1=O
InChIInChI=1S/C26H16O7/c1-12(27)17-10-18-24(30)15-5-3-4-6-20(15)33-26(18)22(13(2)28)23(17)19-11-32-21-9-14(29)7-8-16(21)25(19)31/h3-11,29H,1-2H3
InChIKeyRDNPFOGGTGMCBY-UHFFFAOYSA-N
XLogP4.83
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one
CID 121442057
5,7-diacetyl-2-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-9-oxoxanthene-1-carboxylic acid
CID 121443255
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-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-3-hydroxy-9-oxoxanthene-1-carboxylic acid
CID 12044925
7-hydroxy-3-(1-methylpyridin-1-ium-2-yl)chromen-4-one
CID 5397271
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
7-hydroxy-3-[2,4,5-tri(propan-2-yl)phenyl]chromen-4-one
CID 11024901
3-(4-fluoro-2-methylphenyl)-7-hydroxychromen-4-one
CID 71483517
7-hydroxy-3-methylchromen-4-one
CID 13419593
4-(7-hydroxy-4-oxochromen-3-yl)benzoic acid
CID 67365953

Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one?
The IUPAC name of 2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one (CID 121443333) is 2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one.
What is the SMILES notation for 2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one?
The canonical SMILES for 2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one is CC(=O)c1cc2c(=O)c3ccccc3oc2c(C(C)=O)c1-c1coc2cc(O)ccc2c1=O.
What is the InChIKey of 2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one?
The InChIKey is RDNPFOGGTGMCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O7/c1-12(27)17-10-18-24(30)15-5-3-4-6-20(15)33-26(18)22(13(2)28)23(17)19-11-32-21-9-14(29)7-8-16(21)25(19)31/h3-11,29H,1-2H3.
What are the key properties of 2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one?
2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one has a molecular weight of 440.41 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-3-(7-hydroxy-4-oxochromen-3-yl)xanthen-9-one is sourced from PubChem (CID 121443333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).