(3S)-2-benzyl-4-phenylbutane-1,2,3-triol

C17H20O3 — CID 66810886

IUPAC(3S)-2-benzyl-4-phenylbutane-1,2,3-triol
SMILESOCC(O)(Cc1ccccc1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C17H20O3/c18-13-17(20,12-15-9-5-2-6-10-15)16(19)11-14-7-3-1-4-8-14/h1-10,16,18-20H,11-13H2/t16-,17?/m0/s1
InChIKeyGGVHGNIRNQLDAE-BHWOMJMDSA-N
MW272.34 g/mol
LogP1.56
Rot. Bonds6

About (3S)-2-benzyl-4-phenylbutane-1,2,3-triol

(3S)-2-benzyl-4-phenylbutane-1,2,3-triol (PubChem CID 66810886) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3S)-2-benzyl-4-phenylbutane-1,2,3-triol.

Molecular Properties

Compound Name(3S)-2-benzyl-4-phenylbutane-1,2,3-triol
PubChem CID66810886
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(3S)-2-benzyl-4-phenylbutane-1,2,3-triol
SMILESOCC(O)(Cc1ccccc1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C17H20O3/c18-13-17(20,12-15-9-5-2-6-10-15)16(19)11-14-7-3-1-4-8-14/h1-10,16,18-20H,11-13H2/t16-,17?/m0/s1
InChIKeyGGVHGNIRNQLDAE-BHWOMJMDSA-N
XLogP1.56
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-1-phenylpentan-2-ol
CID 141275578
(2S)-3,3-dimethyl-1-phenylbutan-2-ol
CID 12689722
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
2,3-dihydroxy-2-methyl-4-phenylbutanoic acid
CID 77254762
3-ethyl-3-methoxy-1-phenylpentan-2-ol
CID 116752734
1,6-diphenylhexane-2,5-diol
CID 15072586
(1R)-1-fluoro-2-phenylethanol
CID 163366132
(1R,2R,3S)-3-benzyl-2-methyl-1-phenylpentane-1,3-diol
CID 11055205
azane;3-benzylpentan-3-ol
CID 173295411
3-methyl-1-phenylhexane-2,3,5-triol
CID 141215630
3-ethoxy-3-ethyl-1-phenylpentan-2-ol
CID 116752448

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-4-phenylbutane-1,2,3-triol?
The IUPAC name of (3S)-2-benzyl-4-phenylbutane-1,2,3-triol (CID 66810886) is (3S)-2-benzyl-4-phenylbutane-1,2,3-triol.
What is the SMILES notation for (3S)-2-benzyl-4-phenylbutane-1,2,3-triol?
The canonical SMILES for (3S)-2-benzyl-4-phenylbutane-1,2,3-triol is OCC(O)(Cc1ccccc1)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-4-phenylbutane-1,2,3-triol?
The InChIKey is GGVHGNIRNQLDAE-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H20O3/c18-13-17(20,12-15-9-5-2-6-10-15)16(19)11-14-7-3-1-4-8-14/h1-10,16,18-20H,11-13H2/t16-,17?/m0/s1.
What are the key properties of (3S)-2-benzyl-4-phenylbutane-1,2,3-triol?
(3S)-2-benzyl-4-phenylbutane-1,2,3-triol has a molecular weight of 272.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-4-phenylbutane-1,2,3-triol is sourced from PubChem (CID 66810886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).