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

C16H10O6 — CID 101398505

IUPACmethyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1O)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-16(21)10-5-8-9(6-12(10)18)14(19)7-3-2-4-11(17)13(7)15(8)20/h2-6,17-18H,1H3
InChIKeyQHIJSFCYNAOPRU-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.66
Rot. Bonds1

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

methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 101398505) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID101398505
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Namemethyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1cc2c(cc1O)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C16H10O6/c1-22-16(21)10-5-8-9(6-12(10)18)14(19)7-3-2-4-11(17)13(7)15(8)20/h2-6,17-18H,1H3
InChIKeyQHIJSFCYNAOPRU-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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Related Compounds

1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055
methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate
CID 155290613
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 8-amino-9,10-dioxoanthracene-1-carboxylate
CID 70123121
methyl 1-iodo-9,10-dioxoanthracene-2-carboxylate
CID 15365553
methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate
CID 23786310
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
CID 158452185
CID 158452185
1-chloro-4,5-bis(methoxycarbonyl)-9,10-dioxoanthracene-2-carboxylic acid
CID 67738968

Frequently Asked Questions

What is the IUPAC name of methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate (CID 101398505) is methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate is COC(=O)c1cc2c(cc1O)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is QHIJSFCYNAOPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c1-22-16(21)10-5-8-9(6-12(10)18)14(19)7-3-2-4-11(17)13(7)15(8)20/h2-6,17-18H,1H3.
What are the key properties of methyl 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
methyl 3,8-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 3,8-dihydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 101398505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).