4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate

C16H12O8-2 — CID 54750825

IUPAC4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate
SMILESCOc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2[O-])c1[O-]
InChIInChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2
InChIKeyQGCWGSXMGCSFDM-UHFFFAOYSA-L
MW332.26 g/mol
LogP0.91
Rot. Bonds5

About 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate

4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate (PubChem CID 54750825) has the molecular formula C16H12O8-2 and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate.

Molecular Properties

Compound Name4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate
PubChem CID54750825
Molecular FormulaC16H12O8-2
Molecular Weight332.26 g/mol
Exact Mass332.05
IUPAC Name4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate
SMILESCOc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2[O-])c1[O-]
InChIInChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2
InChIKeyQGCWGSXMGCSFDM-UHFFFAOYSA-L
XLogP0.91
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate?
The IUPAC name of 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate (CID 54750825) is 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate.
What is the SMILES notation for 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate?
The canonical SMILES for 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate is COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2[O-])c1[O-].
What is the InChIKey of 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate?
The InChIKey is QGCWGSXMGCSFDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2.
What are the key properties of 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate?
4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate has a molecular weight of 332.26 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-methoxyphenolate is sourced from PubChem (CID 54750825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).