(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol

C13H20O3 — CID 13113147

IUPAC(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
SMILESC[C@@H](CO)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C13H20O3/c1-11(9-14)13(15)7-8-16-10-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13+/m0/s1
InChIKeyLMALYWYRCWWHSP-WCQYABFASA-N
MW224.30 g/mol
LogP1.58
Rot. Bonds7

About (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol

(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol (PubChem CID 13113147) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
PubChem CID13113147
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
SMILESC[C@@H](CO)[C@H](O)CCOCc1ccccc1
InChIInChI=1S/C13H20O3/c1-11(9-14)13(15)7-8-16-10-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13+/m0/s1
InChIKeyLMALYWYRCWWHSP-WCQYABFASA-N
XLogP1.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol
CID 11770840
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751
(2R,3R)-2-methyl-5-phenylmethoxy-3-triethylsilyloxypentan-1-ol
CID 71734812
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
(2S,3S,4S,5S)-2,4-dimethyl-7-phenylmethoxy-5-triethylsilyloxyheptane-1,3-diol
CID 10927398
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol?
The IUPAC name of (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol (CID 13113147) is (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol?
The canonical SMILES for (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol is C[C@@H](CO)[C@H](O)CCOCc1ccccc1.
What is the InChIKey of (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol?
The InChIKey is LMALYWYRCWWHSP-WCQYABFASA-N. The full InChI is InChI=1S/C13H20O3/c1-11(9-14)13(15)7-8-16-10-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol?
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol has a molecular weight of 224.30 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol is sourced from PubChem (CID 13113147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).