methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

C16H10O6 — CID 44583637

IUPACmethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-16(21)7-5-9-13(11(18)6-7)15(20)12-8(14(9)19)3-2-4-10(12)17/h2-6,17-18H,1H3
InChIKeySGDMEGYCHABPCQ-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.66
Rot. Bonds1

About methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 44583637) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID44583637
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Namemethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-16(21)7-5-9-13(11(18)6-7)15(20)12-8(14(9)19)3-2-4-10(12)17/h2-6,17-18H,1H3
InChIKeySGDMEGYCHABPCQ-UHFFFAOYSA-N
XLogP1.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (CID 44583637) is methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is COC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is SGDMEGYCHABPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c1-22-16(21)7-5-9-13(11(18)6-7)15(20)12-8(14(9)19)3-2-4-10(12)17/h2-6,17-18H,1H3.
What are the key properties of methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 298.25 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 44583637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).