(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid

C13H17ClO4 — CID 175615578

IUPAC(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)C[C@@H](Cl)OCc1ccccc1
InChIInChI=1S/C13H17ClO4/c1-9(13(16)17)11(15)7-12(14)18-8-10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H,16,17)/t9-,11-,12-/m0/s1
InChIKeyDZSPZJGAEWCHCL-DLOVCJGASA-N
MW272.73 g/mol
LogP2.24
Rot. Bonds7

About (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid

(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid (PubChem CID 175615578) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid
PubChem CID175615578
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)C[C@@H](Cl)OCc1ccccc1
InChIInChI=1S/C13H17ClO4/c1-9(13(16)17)11(15)7-12(14)18-8-10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H,16,17)/t9-,11-,12-/m0/s1
InChIKeyDZSPZJGAEWCHCL-DLOVCJGASA-N
XLogP2.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
1-chloroethoxymethylbenzene
CID 12510706
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
CID 57188911
(2S,4S,5S)-5-hydroxy-4-methyl-2-phenylmethoxyheptan-3-one
CID 101232048
2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
CID 71346287
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
(2S,4S,5S)-5-hydroxy-4,6-dimethyl-2-phenylmethoxyheptan-3-one
CID 101232046
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid?
The IUPAC name of (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid (CID 175615578) is (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid is C[C@H](C(=O)O)[C@@H](O)C[C@@H](Cl)OCc1ccccc1.
What is the InChIKey of (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid?
The InChIKey is DZSPZJGAEWCHCL-DLOVCJGASA-N. The full InChI is InChI=1S/C13H17ClO4/c1-9(13(16)17)11(15)7-12(14)18-8-10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H,16,17)/t9-,11-,12-/m0/s1.
What are the key properties of (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid?
(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 175615578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).