(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol

C11H16O2 — CID 71349785

IUPAC(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
SMILESC[C@H]([C@H](O)c1ccccc1)[C@@H](C)O
InChIInChI=1S/C11H16O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-9,11-13H,1-2H3/t8-,9+,11-/m0/s1
InChIKeyQHXAOJQLZHLLON-NGZCFLSTSA-N
MW180.25 g/mol
LogP1.74
Rot. Bonds3

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

(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol (PubChem CID 71349785) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
PubChem CID71349785
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
SMILESC[C@H]([C@H](O)c1ccccc1)[C@@H](C)O
InChIInChI=1S/C11H16O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-9,11-13H,1-2H3/t8-,9+,11-/m0/s1
InChIKeyQHXAOJQLZHLLON-NGZCFLSTSA-N
XLogP1.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(dihydroxy(diphenyl)phosphanium);2-methyl-1-phenylbutane-1,3-diol
CID 175697652
1,2-diphenylethane-1,2-diol
CID 159073808
benzoic acid;diphenylphosphinic acid;2-methyl-1-phenylbutane-1,3-diol
CID 90415749
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(2S)-2-chloro-1-phenylpropan-1-ol
CID 146730708
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
benzene;2-phenylethane-1,1,2-triol
CID 174439943
(1S)-1-phenylethanol
CID 157125626
(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol
CID 101021002
(1S,2R,3S)-2-methyl-1,5-diphenylpentane-1,3-diol
CID 101011502
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 6922967

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol?
The IUPAC name of (1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol (CID 71349785) is (1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol.
What is the SMILES notation for (1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol?
The canonical SMILES for (1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol is C[C@H]([C@H](O)c1ccccc1)[C@@H](C)O.
What is the InChIKey of (1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol?
The InChIKey is QHXAOJQLZHLLON-NGZCFLSTSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-9,11-13H,1-2H3/t8-,9+,11-/m0/s1.
What are the key properties of (1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol?
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol has a molecular weight of 180.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol is sourced from PubChem (CID 71349785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).