(1S,3R)-1,3-diphenylbutane-1,3-diol

C16H18O2 — CID 13113333

IUPAC(1S,3R)-1,3-diphenylbutane-1,3-diol
SMILESC[C@@](O)(C[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O2/c1-16(18,14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13/h2-11,15,17-18H,12H2,1H3/t15-,16+/m0/s1
InChIKeyQOLJHIWNNZXPMQ-JKSUJKDBSA-N
MW242.32 g/mol
LogP3.02
Rot. Bonds4

About (1S,3R)-1,3-diphenylbutane-1,3-diol

(1S,3R)-1,3-diphenylbutane-1,3-diol (PubChem CID 13113333) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (1S,3R)-1,3-diphenylbutane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-1,3-diphenylbutane-1,3-diol
PubChem CID13113333
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(1S,3R)-1,3-diphenylbutane-1,3-diol
SMILESC[C@@](O)(C[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H18O2/c1-16(18,14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13/h2-11,15,17-18H,12H2,1H3/t15-,16+/m0/s1
InChIKeyQOLJHIWNNZXPMQ-JKSUJKDBSA-N
XLogP3.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-nitrophenyl)-1-phenylbutane-1,3-diol
CID 70228127
3-methyl-1-phenylpentane-1,3-diol
CID 173455419
1-phenylpropan-1-ol;2-phenylpropan-2-ol
CID 174769511
1-[(2-hydroxy-2-phenylethyl)amino]-2-phenylpropan-2-ol
CID 62375669
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
CID 95562171
(1S)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 54591246
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
2-methylidene-1,4-diphenylpentane-1,4-diol
CID 12996819
4-chloro-2-methyl-4-phenylbutan-2-ol
CID 174946431
4,4-dimethyl-1-phenylpentane-1,3-diol
CID 14869149
(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
CID 13487796

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1,3-diphenylbutane-1,3-diol?
The IUPAC name of (1S,3R)-1,3-diphenylbutane-1,3-diol (CID 13113333) is (1S,3R)-1,3-diphenylbutane-1,3-diol.
What is the SMILES notation for (1S,3R)-1,3-diphenylbutane-1,3-diol?
The canonical SMILES for (1S,3R)-1,3-diphenylbutane-1,3-diol is C[C@@](O)(C[C@H](O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,3R)-1,3-diphenylbutane-1,3-diol?
The InChIKey is QOLJHIWNNZXPMQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H18O2/c1-16(18,14-10-6-3-7-11-14)12-15(17)13-8-4-2-5-9-13/h2-11,15,17-18H,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1S,3R)-1,3-diphenylbutane-1,3-diol?
(1S,3R)-1,3-diphenylbutane-1,3-diol has a molecular weight of 242.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1,3-diphenylbutane-1,3-diol is sourced from PubChem (CID 13113333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).