(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid

C12H16O5 — CID 36690985

IUPAC(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
SMILESCOc1ccc(OC)c([C@@](C)(O)CC(=O)O)c1
InChIInChI=1S/C12H16O5/c1-12(15,7-11(13)14)9-6-8(16-2)4-5-10(9)17-3/h4-6,15H,7H2,1-3H3,(H,13,14)/t12-/m0/s1
InChIKeyVHGRDCUHRXFARQ-LBPRGKRZSA-N
MW240.25 g/mol
LogP1.39
Rot. Bonds5

About (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid

(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid (PubChem CID 36690985) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
PubChem CID36690985
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
SMILESCOc1ccc(OC)c([C@@](C)(O)CC(=O)O)c1
InChIInChI=1S/C12H16O5/c1-12(15,7-11(13)14)9-6-8(16-2)4-5-10(9)17-3/h4-6,15H,7H2,1-3H3,(H,13,14)/t12-/m0/s1
InChIKeyVHGRDCUHRXFARQ-LBPRGKRZSA-N
XLogP1.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-dimethoxyphenyl)-3-hydroxypentanoic acid
CID 112501672
3-(2,5-dimethoxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64528718
2-(2,5-dimethoxyphenyl)hex-5-en-2-ol
CID 104656188
3-(2,5-dimethoxyphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62397828
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791
2-(diethylamino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 43803580
3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701
3-(5-iodo-2-methoxyphenyl)-3-methylbutanoic acid
CID 79830010
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
2-(1-chloro-2-methylpropan-2-yl)-1,4-dimethoxybenzene
CID 82081447
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700824
ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate
CID 55071451

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid?
The IUPAC name of (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid (CID 36690985) is (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid is COc1ccc(OC)c([C@@](C)(O)CC(=O)O)c1.
What is the InChIKey of (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid?
The InChIKey is VHGRDCUHRXFARQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(15,7-11(13)14)9-6-8(16-2)4-5-10(9)17-3/h4-6,15H,7H2,1-3H3,(H,13,14)/t12-/m0/s1.
What are the key properties of (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid?
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid has a molecular weight of 240.25 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid is sourced from PubChem (CID 36690985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).