(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

C10H12O5 — CID 94425310

IUPAC(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](O)CC(=O)O)cc1O
InChIInChI=1S/C10H12O5/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,11-12H,5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyJEXBTMWMYGBBHO-ZETCQYMHSA-N
MW212.20 g/mol
LogP0.91
Rot. Bonds4

About (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid (PubChem CID 94425310) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
PubChem CID94425310
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc([C@@H](O)CC(=O)O)cc1O
InChIInChI=1S/C10H12O5/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,11-12H,5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyJEXBTMWMYGBBHO-ZETCQYMHSA-N
XLogP0.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
5-(1-hydroxydodecyl)-2-methoxyphenol
CID 139789005
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
3-hydroxy-3-[4-hydroxy-3-(iodomethoxy)phenyl]propanoic acid
CID 89099387
[(4S)-4-hydroxy-4-(3-hydroxy-4-methoxyphenyl)butyl] 2-sulfanylacetate
CID 23778546
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 82366763
5-[(1R,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237715
5-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237103
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
2-cyclopropyl-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 83838639
5-[(1S)-1-aminoethyl]-2-methoxyphenol
CID 55253033

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid (CID 94425310) is (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid is COc1ccc([C@@H](O)CC(=O)O)cc1O.
What is the InChIKey of (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
The InChIKey is JEXBTMWMYGBBHO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12O5/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,11-12H,5H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid?
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 94425310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).