2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one

C28H20O8 — CID 121442037

IUPAC2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one
SMILESCC(=O)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(C)c(C)cc2c1=O
InChIInChI=1S/C28H20O8/c1-11-5-16-22(6-12(11)2)35-10-19(27(16)34)25-15(13(3)29)7-18-26(33)17-8-20(31)21(32)9-23(17)36-28(18)24(25)14(4)30/h5-10,31-32H,1-4H3
InChIKeyYNDWKBVFBJRKQG-UHFFFAOYSA-N
MW484.46 g/mol
LogP5.15
Rot. Bonds3

About 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one

2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one (PubChem CID 121442037) has the molecular formula C28H20O8 and a molecular weight of 484.46 g/mol. Its IUPAC name is 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one.

Molecular Properties

Compound Name2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one
PubChem CID121442037
Molecular FormulaC28H20O8
Molecular Weight484.46 g/mol
Exact Mass484.12
IUPAC Name2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one
SMILESCC(=O)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(C)c(C)cc2c1=O
InChIInChI=1S/C28H20O8/c1-11-5-16-22(6-12(11)2)35-10-19(27(16)34)25-15(13(3)29)7-18-26(33)17-8-20(31)21(32)9-23(17)36-28(18)24(25)14(4)30/h5-10,31-32H,1-4H3
InChIKeyYNDWKBVFBJRKQG-UHFFFAOYSA-N
XLogP5.15
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one?
The IUPAC name of 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one (CID 121442037) is 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one.
What is the SMILES notation for 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one?
The canonical SMILES for 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one is CC(=O)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C(C)=O)c1-c1coc2cc(C)c(C)cc2c1=O.
What is the InChIKey of 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one?
The InChIKey is YNDWKBVFBJRKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O8/c1-11-5-16-22(6-12(11)2)35-10-19(27(16)34)25-15(13(3)29)7-18-26(33)17-8-20(31)21(32)9-23(17)36-28(18)24(25)14(4)30/h5-10,31-32H,1-4H3.
What are the key properties of 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one?
2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one has a molecular weight of 484.46 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-3-(6,7-dimethyl-4-oxochromen-3-yl)-6,7-dihydroxyxanthen-9-one is sourced from PubChem (CID 121442037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).