(2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol

C14H22O2 — CID 10922116

IUPAC(2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol
SMILESC[C@H](O)[C@@](O)(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C14H22O2/c1-11(15)14(16,13(2,3)4)10-12-8-6-5-7-9-12/h5-9,11,15-16H,10H2,1-4H3/t11-,14-/m0/s1
InChIKeyVDUJMPHSISJLCE-FZMZJTMJSA-N
MW222.33 g/mol
LogP2.39
Rot. Bonds3

About (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol

(2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol (PubChem CID 10922116) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol.

Molecular Properties

Compound Name(2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol
PubChem CID10922116
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol
SMILESC[C@H](O)[C@@](O)(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C14H22O2/c1-11(15)14(16,13(2,3)4)10-12-8-6-5-7-9-12/h5-9,11,15-16H,10H2,1-4H3/t11-,14-/m0/s1
InChIKeyVDUJMPHSISJLCE-FZMZJTMJSA-N
XLogP2.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylethanol
CID 6054
Fenipentol
CID 3338
1-Phenyl-3-methyl-3-pentanol
CID 61516
2-Methyl-4-phenyl-2-butanol
CID 7632
1-Phenyl-1,2-ethanediol
CID 7149
2-Methyl-1-phenyl-2-propanol
CID 7531
alpha-(2-Methylpropyl)benzeneethanol
CID 62661
2-Phenyl-1-propanol
CID 14295
4-Phenyl-2-butanol
CID 61302
5-Phenyl-1-pentanol
CID 61523
1-Phenyl-2-pentanol
CID 61202
2-Phenylcyclohexanol
CID 15046

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol?
The IUPAC name of (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol (CID 10922116) is (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol.
What is the SMILES notation for (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol?
The canonical SMILES for (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol is C[C@H](O)[C@@](O)(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol?
The InChIKey is VDUJMPHSISJLCE-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(15)14(16,13(2,3)4)10-12-8-6-5-7-9-12/h5-9,11,15-16H,10H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol?
(2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol has a molecular weight of 222.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-benzyl-4,4-dimethylpentane-2,3-diol is sourced from PubChem (CID 10922116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).