(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

C9H10O5 — CID 736172

IUPAC(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
SMILESCOc1cc([C@H](O)C(=O)O)ccc1O
InChIInChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1
InChIKeyCGQCWMIAEPEHNQ-QMMMGPOBSA-N
MW198.17 g/mol
LogP0.52
Rot. Bonds3

About (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid (PubChem CID 736172) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
PubChem CID736172
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
SMILESCOc1cc([C@H](O)C(=O)O)ccc1O
InChIInChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1
InChIKeyCGQCWMIAEPEHNQ-QMMMGPOBSA-N
XLogP0.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Vanillylmandelic Acid
CID 1245
Vanillic Acid
CID 8468
(6)-Gingerol
CID 442793
Syringic Acid
CID 10742
Homovanillic Acid
CID 1738
Veratric Acid
CID 7121
Zingerone
CID 31211
Methoxyhydroxyphenylglycol
CID 10805
Ethyl 3,4-Dihydroxybenzoate
CID 77547
Methyl Vanillate
CID 19844
Methyl 3,4-Dihydroxybenzoate
CID 287064
Dihydrocapsiate
CID 9873754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid (CID 736172) is (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid is COc1cc([C@H](O)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid?
The InChIKey is CGQCWMIAEPEHNQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid?
(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid has a molecular weight of 198.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid is sourced from PubChem (CID 736172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).