7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid

C20H14O10 — CID 5355255

IUPAC7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
SMILESCCc1c(O)c2c(c(O)c1C(C)=O)C(=O)c1c(cc(O)c(C(=O)O)c1C(=O)O)C2=O
InChIInChI=1S/C20H14O10/c1-3-6-9(5(2)21)17(25)14-13(15(6)23)16(24)7-4-8(22)11(19(27)28)12(20(29)30)10(7)18(14)26/h4,22-23,25H,3H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRHAXKFFKGZJUOE-UHFFFAOYSA-N
MW414.32 g/mol
LogP1.74
Rot. Bonds4

About 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid

7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid (PubChem CID 5355255) has the molecular formula C20H14O10 and a molecular weight of 414.32 g/mol. Its IUPAC name is 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
PubChem CID5355255
Molecular FormulaC20H14O10
Molecular Weight414.32 g/mol
Exact Mass414.06
IUPAC Name7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid
SMILESCCc1c(O)c2c(c(O)c1C(C)=O)C(=O)c1c(cc(O)c(C(=O)O)c1C(=O)O)C2=O
InChIInChI=1S/C20H14O10/c1-3-6-9(5(2)21)17(25)14-13(15(6)23)16(24)7-4-8(22)11(19(27)28)12(20(29)30)10(7)18(14)26/h4,22-23,25H,3H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyRHAXKFFKGZJUOE-UHFFFAOYSA-N
XLogP1.74
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid 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 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid?
The IUPAC name of 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid (CID 5355255) is 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid.
What is the SMILES notation for 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid?
The canonical SMILES for 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid is CCc1c(O)c2c(c(O)c1C(C)=O)C(=O)c1c(cc(O)c(C(=O)O)c1C(=O)O)C2=O.
What is the InChIKey of 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid?
The InChIKey is RHAXKFFKGZJUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O10/c1-3-6-9(5(2)21)17(25)14-13(15(6)23)16(24)7-4-8(22)11(19(27)28)12(20(29)30)10(7)18(14)26/h4,22-23,25H,3H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid?
7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid has a molecular weight of 414.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxoanthracene-1,2-dicarboxylic acid is sourced from PubChem (CID 5355255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).