2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one

C32H22O12 — CID 58911350

IUPAC2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one
SMILESCC(=O)c1cc(-c2c(C(C)=O)cc3c(=O)c4cc(O)c(O)cc4oc3c2C(C)=O)cc(C(=O)c2cc(O)c(O)cc2O)c1O
InChIInChI=1S/C32H22O12/c1-11(33)15-6-20-31(43)18-8-23(38)25(40)10-26(18)44-32(20)27(13(3)35)28(15)14-4-16(12(2)34)29(41)19(5-14)30(42)17-7-22(37)24(39)9-21(17)36/h4-10,36-41H,1-3H3
InChIKeyDWLUWXQGBOWMDL-UHFFFAOYSA-N
MW598.52 g/mol
LogP4.69
Rot. Bonds6

About 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one

2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one (PubChem CID 58911350) has the molecular formula C32H22O12 and a molecular weight of 598.52 g/mol. Its IUPAC name is 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one.

Molecular Properties

Compound Name2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one
PubChem CID58911350
Molecular FormulaC32H22O12
Molecular Weight598.52 g/mol
Exact Mass598.11
IUPAC Name2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one
SMILESCC(=O)c1cc(-c2c(C(C)=O)cc3c(=O)c4cc(O)c(O)cc4oc3c2C(C)=O)cc(C(=O)c2cc(O)c(O)cc2O)c1O
InChIInChI=1S/C32H22O12/c1-11(33)15-6-20-31(43)18-8-23(38)25(40)10-26(18)44-32(20)27(13(3)35)28(15)14-4-16(12(2)34)29(41)19(5-14)30(42)17-7-22(37)24(39)9-21(17)36/h4-10,36-41H,1-3H3
InChIKeyDWLUWXQGBOWMDL-UHFFFAOYSA-N
XLogP4.69
TPSA219.87 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one?
The IUPAC name of 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one (CID 58911350) is 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one.
What is the SMILES notation for 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one?
The canonical SMILES for 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one is CC(=O)c1cc(-c2c(C(C)=O)cc3c(=O)c4cc(O)c(O)cc4oc3c2C(C)=O)cc(C(=O)c2cc(O)c(O)cc2O)c1O.
What is the InChIKey of 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one?
The InChIKey is DWLUWXQGBOWMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O12/c1-11(33)15-6-20-31(43)18-8-23(38)25(40)10-26(18)44-32(20)27(13(3)35)28(15)14-4-16(12(2)34)29(41)19(5-14)30(42)17-7-22(37)24(39)9-21(17)36/h4-10,36-41H,1-3H3.
What are the key properties of 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one?
2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one has a molecular weight of 598.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-3-[3-acetyl-4-hydroxy-5-(2,4,5-trihydroxybenzoyl)phenyl]-6,7-dihydroxyxanthen-9-one is sourced from PubChem (CID 58911350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).