5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione

C16H12O8 — CID 89313796

IUPAC5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCC(=O)C1=CC(=O)C(=O)C(O)=C1c1c(C(C)=O)cc(O)c(O)c1O
InChIInChI=1S/C16H12O8/c1-5(17)7-3-9(19)13(21)15(23)11(7)12-8(6(2)18)4-10(20)14(22)16(12)24/h3-4,19,21,23-24H,1-2H3
InChIKeySGUGSUYBPLKHMQ-UHFFFAOYSA-N
MW332.26 g/mol
LogP0.94
Rot. Bonds3

About 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione

5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione (PubChem CID 89313796) has the molecular formula C16H12O8 and a molecular weight of 332.26 g/mol. Its IUPAC name is 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione
PubChem CID89313796
Molecular FormulaC16H12O8
Molecular Weight332.26 g/mol
Exact Mass332.05
IUPAC Name5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione
SMILESCC(=O)C1=CC(=O)C(=O)C(O)=C1c1c(C(C)=O)cc(O)c(O)c1O
InChIInChI=1S/C16H12O8/c1-5(17)7-3-9(19)13(21)15(23)11(7)12-8(6(2)18)4-10(20)14(22)16(12)24/h3-4,19,21,23-24H,1-2H3
InChIKeySGUGSUYBPLKHMQ-UHFFFAOYSA-N
XLogP0.94
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Analyze 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione (CID 89313796) is 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione is CC(=O)C1=CC(=O)C(=O)C(O)=C1c1c(C(C)=O)cc(O)c(O)c1O.
What is the InChIKey of 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is SGUGSUYBPLKHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O8/c1-5(17)7-3-9(19)13(21)15(23)11(7)12-8(6(2)18)4-10(20)14(22)16(12)24/h3-4,19,21,23-24H,1-2H3.
What are the key properties of 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione?
5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 332.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(6-acetyl-2,3,4-trihydroxyphenyl)-3-hydroxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 89313796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).