2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one

C27H18O7 — CID 121442057

IUPAC2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one
SMILESCC(=O)c1cc2c(=O)c3ccc(O)cc3oc2c(C(C)=O)c1-c1coc2cccc(C)c2c1=O
InChIInChI=1S/C27H18O7/c1-12-5-4-6-20-22(12)26(32)19(11-33-20)24-17(13(2)28)10-18-25(31)16-8-7-15(30)9-21(16)34-27(18)23(24)14(3)29/h4-11,30H,1-3H3
InChIKeyWDAXADTZYXFGMC-UHFFFAOYSA-N
MW454.43 g/mol
LogP5.14
Rot. Bonds3

About 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one

2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one (PubChem CID 121442057) has the molecular formula C27H18O7 and a molecular weight of 454.43 g/mol. Its IUPAC name is 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one.

Molecular Properties

Compound Name2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one
PubChem CID121442057
Molecular FormulaC27H18O7
Molecular Weight454.43 g/mol
Exact Mass454.11
IUPAC Name2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one
SMILESCC(=O)c1cc2c(=O)c3ccc(O)cc3oc2c(C(C)=O)c1-c1coc2cccc(C)c2c1=O
InChIInChI=1S/C27H18O7/c1-12-5-4-6-20-22(12)26(32)19(11-33-20)24-17(13(2)28)10-18-25(31)16-8-7-15(30)9-21(16)34-27(18)23(24)14(3)29/h4-11,30H,1-3H3
InChIKeyWDAXADTZYXFGMC-UHFFFAOYSA-N
XLogP5.14
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 55.14
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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Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one?
The IUPAC name of 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one (CID 121442057) is 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one.
What is the SMILES notation for 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one?
The canonical SMILES for 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one is CC(=O)c1cc2c(=O)c3ccc(O)cc3oc2c(C(C)=O)c1-c1coc2cccc(C)c2c1=O.
What is the InChIKey of 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one?
The InChIKey is WDAXADTZYXFGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O7/c1-12-5-4-6-20-22(12)26(32)19(11-33-20)24-17(13(2)28)10-18-25(31)16-8-7-15(30)9-21(16)34-27(18)23(24)14(3)29/h4-11,30H,1-3H3.
What are the key properties of 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one?
2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one has a molecular weight of 454.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-6-hydroxy-3-(5-methyl-4-oxochromen-3-yl)xanthen-9-one is sourced from PubChem (CID 121442057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).