3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid

C16H14O8 — CID 16487

IUPAC3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2O)c1O
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)
InChIKeyQGCWGSXMGCSFDM-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.18
Rot. Bonds5

About 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid

3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid (PubChem CID 16487) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid
PubChem CID16487
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2O)c1O
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)
InChIKeyQGCWGSXMGCSFDM-UHFFFAOYSA-N
XLogP2.18
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid?
The IUPAC name of 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid (CID 16487) is 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid?
The canonical SMILES for 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2O)c1O.
What is the InChIKey of 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid?
The InChIKey is QGCWGSXMGCSFDM-UHFFFAOYSA-N. 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).
What are the key properties of 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid?
3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid has a molecular weight of 334.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzoic acid is sourced from PubChem (CID 16487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).