(1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol

C12H18O3 — CID 10774811

IUPAC(1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol
SMILESOCCC[C@@H](CO)[C@H](O)c1ccccc1
InChIInChI=1S/C12H18O3/c13-8-4-7-11(9-14)12(15)10-5-2-1-3-6-10/h1-3,5-6,11-15H,4,7-9H2/t11-,12+/m0/s1
InChIKeyBQGGJUQXGBAATK-NWDGAFQWSA-N
MW210.27 g/mol
LogP1.10
Rot. Bonds6

About (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol

(1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol (PubChem CID 10774811) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol.

Molecular Properties

Compound Name(1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol
PubChem CID10774811
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol
SMILESOCCC[C@@H](CO)[C@H](O)c1ccccc1
InChIInChI=1S/C12H18O3/c13-8-4-7-11(9-14)12(15)10-5-2-1-3-6-10/h1-3,5-6,11-15H,4,7-9H2/t11-,12+/m0/s1
InChIKeyBQGGJUQXGBAATK-NWDGAFQWSA-N
XLogP1.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

9-hydroxy-8-(hydroxymethyl)-9-phenylnonanoic acid
CID 19809555
(2R)-2-(methylaminomethyl)-1-phenylpropane-1,3-diol
CID 67123250
4-fluoro-4-phenylbutan-1-ol
CID 57250871
1-phenyl-2-propylpentan-1-ol
CID 82987900
1-phenyldecane-1,10-diol
CID 15255187
(1R,2R)-2-(aminomethyl)-1-phenylhexan-1-ol
CID 10774706
1,2-diphenylethane-1,2-diol
CID 159073808
2-bromo-1-phenylpropane-1,3-diol
CID 21270529
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
3-[(2-hydroxy-1,2-diphenylethyl)amino]propan-1-ol
CID 14391185
(2R,3R)-3-phenyl-2-propylpentane-1,5-diol
CID 135006728
5-hydroxy-2-phenylpentanoic acid
CID 79006638

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol?
The IUPAC name of (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol (CID 10774811) is (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol.
What is the SMILES notation for (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol?
The canonical SMILES for (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol is OCCC[C@@H](CO)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol?
The InChIKey is BQGGJUQXGBAATK-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H18O3/c13-8-4-7-11(9-14)12(15)10-5-2-1-3-6-10/h1-3,5-6,11-15H,4,7-9H2/t11-,12+/m0/s1.
What are the key properties of (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol?
(1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol has a molecular weight of 210.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(hydroxymethyl)-1-phenylpentane-1,5-diol is sourced from PubChem (CID 10774811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).