5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid

C10H10O7 — CID 117356941

IUPAC5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1cc(C(O)C(=O)O)cc(C(=O)O)c1O
InChIInChI=1S/C10H10O7/c1-17-6-3-4(7(11)10(15)16)2-5(8(6)12)9(13)14/h2-3,7,11-12H,1H3,(H,13,14)(H,15,16)
InChIKeyINAGDAOXSVBGGW-UHFFFAOYSA-N
MW242.18 g/mol
LogP0.22
Rot. Bonds4

About 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid

5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid (PubChem CID 117356941) has the molecular formula C10H10O7 and a molecular weight of 242.18 g/mol. Its IUPAC name is 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid
PubChem CID117356941
Molecular FormulaC10H10O7
Molecular Weight242.18 g/mol
Exact Mass242.04
IUPAC Name5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid
SMILESCOc1cc(C(O)C(=O)O)cc(C(=O)O)c1O
InChIInChI=1S/C10H10O7/c1-17-6-3-4(7(11)10(15)16)2-5(8(6)12)9(13)14/h2-3,7,11-12H,1H3,(H,13,14)(H,15,16)
InChIKeyINAGDAOXSVBGGW-UHFFFAOYSA-N
XLogP0.22
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-hydroxy-2-(4-hydroxy-3-methoxy-5-methylphenyl)acetic acid
CID 67997136
2-hydroxy-3-methoxy-5-(4-oxobutan-2-yl)benzoic acid
CID 117348574
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
2-hydroxy-3-methoxy-5-sulfobenzoic acid
CID 139951526
5-amino-2-hydroxy-3-methoxybenzoic acid
CID 50883012
2-(3,4-dimethoxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117325097
5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
CID 139749495
(2R)-2-(3-bromo-4,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 66728449
(1R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one
CID 163006112
2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid
CID 117399290
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
(2S)-2-amino-2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
CID 66513064

Frequently Asked Questions

What is the IUPAC name of 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid?
The IUPAC name of 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid (CID 117356941) is 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid.
What is the SMILES notation for 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid?
The canonical SMILES for 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid is COc1cc(C(O)C(=O)O)cc(C(=O)O)c1O.
What is the InChIKey of 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid?
The InChIKey is INAGDAOXSVBGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O7/c1-17-6-3-4(7(11)10(15)16)2-5(8(6)12)9(13)14/h2-3,7,11-12H,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid?
5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid has a molecular weight of 242.18 g/mol, XLogP of 0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid is sourced from PubChem (CID 117356941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).