methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate

C17H12O6 — CID 11098986

IUPACmethyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C17H12O6/c1-7-12-9(6-11(19)13(7)17(22)23-2)15(20)8-4-3-5-10(18)14(8)16(12)21/h3-6,18-19H,1-2H3
InChIKeyOWMIPWWYWUGBCG-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.97
Rot. Bonds1

About methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate

methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate (PubChem CID 11098986) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
PubChem CID11098986
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Namemethyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C17H12O6/c1-7-12-9(6-11(19)13(7)17(22)23-2)15(20)8-4-3-5-10(18)14(8)16(12)21/h3-6,18-19H,1-2H3
InChIKeyOWMIPWWYWUGBCG-UHFFFAOYSA-N
XLogP1.97
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate 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 methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate (CID 11098986) is methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate is COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is OWMIPWWYWUGBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c1-7-12-9(6-11(19)13(7)17(22)23-2)15(20)8-4-3-5-10(18)14(8)16(12)21/h3-6,18-19H,1-2H3.
What are the key properties of methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 11098986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).