methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate

C18H14O5 — CID 163013386

IUPACmethyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1C)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C18H14O5/c1-8-7-11-14(9(2)13(8)18(22)23-3)17(21)15-10(16(11)20)5-4-6-12(15)19/h4-7,19H,1-3H3
InChIKeyLWGOFCIVVLFUPX-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.57
Rot. Bonds1

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

methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate (PubChem CID 163013386) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate
PubChem CID163013386
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Namemethyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1C)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C18H14O5/c1-8-7-11-14(9(2)13(8)18(22)23-3)17(21)15-10(16(11)20)5-4-6-12(15)19/h4-7,19H,1-3H3
InChIKeyLWGOFCIVVLFUPX-UHFFFAOYSA-N
XLogP2.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-hydroxy-1,3-dimethyl-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 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate (CID 163013386) is methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate is COC(=O)c1c(C)cc2c(c1C)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LWGOFCIVVLFUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-8-7-11-14(9(2)13(8)18(22)23-3)17(21)15-10(16(11)20)5-4-6-12(15)19/h4-7,19H,1-3H3.
What are the key properties of methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate?
methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-1,3-dimethyl-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 163013386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).