(4R)-1-phenylmethoxyhexane-3,4-diol

C13H20O3 — CID 165032455

IUPAC(4R)-1-phenylmethoxyhexane-3,4-diol
SMILESCC[C@@H](O)C(O)CCOCc1ccccc1
InChIInChI=1S/C13H20O3/c1-2-12(14)13(15)8-9-16-10-11-6-4-3-5-7-11/h3-7,12-15H,2,8-10H2,1H3/t12-,13?/m1/s1
InChIKeyRQIFINZORSTVEH-PZORYLMUSA-N
MW224.30 g/mol
LogP1.73
Rot. Bonds7

About (4R)-1-phenylmethoxyhexane-3,4-diol

(4R)-1-phenylmethoxyhexane-3,4-diol (PubChem CID 165032455) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4R)-1-phenylmethoxyhexane-3,4-diol.

Molecular Properties

Compound Name(4R)-1-phenylmethoxyhexane-3,4-diol
PubChem CID165032455
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4R)-1-phenylmethoxyhexane-3,4-diol
SMILESCC[C@@H](O)C(O)CCOCc1ccccc1
InChIInChI=1S/C13H20O3/c1-2-12(14)13(15)8-9-16-10-11-6-4-3-5-7-11/h3-7,12-15H,2,8-10H2,1H3/t12-,13?/m1/s1
InChIKeyRQIFINZORSTVEH-PZORYLMUSA-N
XLogP1.73
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 ≤ 51.73
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

methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
1-[(4-thiophen-2-ylphenyl)methoxy]hexane-3,4-diol
CID 151273410
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
(E,4R,5S)-4-methyl-7-phenylmethoxyhept-2-ene-1,5-diol
CID 11770840
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
1-(2-phenylmethoxyethoxy)ethanol
CID 121292346
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
(3R)-1-phenylmethoxyhept-5-yn-3-ol
CID 142182731
(3S,4S)-3-amino-1-phenylmethoxyoctadecan-4-ol
CID 101228641

Frequently Asked Questions

What is the IUPAC name of (4R)-1-phenylmethoxyhexane-3,4-diol?
The IUPAC name of (4R)-1-phenylmethoxyhexane-3,4-diol (CID 165032455) is (4R)-1-phenylmethoxyhexane-3,4-diol.
What is the SMILES notation for (4R)-1-phenylmethoxyhexane-3,4-diol?
The canonical SMILES for (4R)-1-phenylmethoxyhexane-3,4-diol is CC[C@@H](O)C(O)CCOCc1ccccc1.
What is the InChIKey of (4R)-1-phenylmethoxyhexane-3,4-diol?
The InChIKey is RQIFINZORSTVEH-PZORYLMUSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-12(14)13(15)8-9-16-10-11-6-4-3-5-7-11/h3-7,12-15H,2,8-10H2,1H3/t12-,13?/m1/s1.
What are the key properties of (4R)-1-phenylmethoxyhexane-3,4-diol?
(4R)-1-phenylmethoxyhexane-3,4-diol has a molecular weight of 224.30 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-phenylmethoxyhexane-3,4-diol is sourced from PubChem (CID 165032455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).