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

C15H10O8-2 — CID 54750830

IUPAC4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate
SMILESCOc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(O)c2[O-])c1[O-]
InChIInChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2
InChIKeyIOAGJFSRYOGIAF-UHFFFAOYSA-L
MW318.24 g/mol
LogP0.61
Rot. Bonds4

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

4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate (PubChem CID 54750830) has the molecular formula C15H10O8-2 and a molecular weight of 318.24 g/mol. Its IUPAC name is 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate.

Molecular Properties

Compound Name4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate
PubChem CID54750830
Molecular FormulaC15H10O8-2
Molecular Weight318.24 g/mol
Exact Mass318.04
IUPAC Name4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate
SMILESCOc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(O)c2[O-])c1[O-]
InChIInChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2
InChIKeyIOAGJFSRYOGIAF-UHFFFAOYSA-L
XLogP0.61
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 50.61
H-Bond Donors ≤ 53
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-hydroxyphenolate?
The IUPAC name of 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate (CID 54750830) is 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate.
What is the SMILES notation for 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate?
The canonical SMILES for 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate is COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(O)c2[O-])c1[O-].
What is the InChIKey of 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate?
The InChIKey is IOAGJFSRYOGIAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2.
What are the key properties of 4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate?
4-carboxy-2-(5-carboxy-3-methoxy-2-oxidophenyl)-6-hydroxyphenolate has a molecular weight of 318.24 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 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-hydroxyphenolate is sourced from PubChem (CID 54750830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).