methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate

C17H12O8 — CID 11279370

IUPACmethyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cc(O)c(O)c1C2=O
InChIInChI=1S/C17H12O8/c1-5-10-6(3-7(18)11(5)17(24)25-2)14(21)13-12(16(10)23)8(19)4-9(20)15(13)22/h3-4,18-20,22H,1-2H3
InChIKeyLLRNREDJSMXNNT-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.38
Rot. Bonds1

About methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate

methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate (PubChem CID 11279370) has the molecular formula C17H12O8 and a molecular weight of 344.28 g/mol. Its IUPAC name is methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
PubChem CID11279370
Molecular FormulaC17H12O8
Molecular Weight344.28 g/mol
Exact Mass344.05
IUPAC Namemethyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cc(O)c(O)c1C2=O
InChIInChI=1S/C17H12O8/c1-5-10-6(3-7(18)11(5)17(24)25-2)14(21)13-12(16(10)23)8(19)4-9(20)15(13)22/h3-4,18-20,22H,1-2H3
InChIKeyLLRNREDJSMXNNT-UHFFFAOYSA-N
XLogP1.38
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate (CID 11279370) is methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate is COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cc(O)c(O)c1C2=O.
What is the InChIKey of methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LLRNREDJSMXNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O8/c1-5-10-6(3-7(18)11(5)17(24)25-2)14(21)13-12(16(10)23)8(19)4-9(20)15(13)22/h3-4,18-20,22H,1-2H3.
What are the key properties of methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate?
methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 344.28 g/mol, XLogP of 1.38, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 11279370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).