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

C18H22O2 — CID 131848491

IUPAC(1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol
SMILESCc1ccccc1[C@@](O)(c1ccccc1)[C@H](O)C(C)C
InChIInChI=1S/C18H22O2/c1-13(2)17(19)18(20,15-10-5-4-6-11-15)16-12-8-7-9-14(16)3/h4-13,17,19-20H,1-3H3/t17-,18+/m1/s1
InChIKeyJSINZAMEPSGLEH-MSOLQXFVSA-N
MW270.37 g/mol
LogP3.25
Rot. Bonds4

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

(1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol (PubChem CID 131848491) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol.

Molecular Properties

Compound Name(1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol
PubChem CID131848491
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol
SMILESCc1ccccc1[C@@](O)(c1ccccc1)[C@H](O)C(C)C
InChIInChI=1S/C18H22O2/c1-13(2)17(19)18(20,15-10-5-4-6-11-15)16-12-8-7-9-14(16)3/h4-13,17,19-20H,1-3H3/t17-,18+/m1/s1
InChIKeyJSINZAMEPSGLEH-MSOLQXFVSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S)-1-(2-methylphenyl)-1,2-diphenylbutan-1-ol
CID 139051359
2,4-dimethyl-2-phenyl(313C)pentan-3-ol
CID 12036606
1,1-diphenylpropane-1,2-diol;2,3,4-trimethylphenol
CID 69221223
(2R)-2-amino-4-methyl-1,1-bis(2-methylphenyl)pentan-1-ol
CID 22084889
1-(dimethylamino)-3-methyl-1,1-diphenylbutan-2-ol
CID 139632392
2,3-dihydroxy-4-methyl-1,2-diphenylpentan-1-one
CID 14433421
2-amino-1-(4-methylphenyl)-1-phenylpropan-1-ol
CID 19358994
2-(aminomethyl)-3-methyl-1,1-diphenylbutan-1-ol
CID 3060406
2-[(1S,2R)-1-hydroxy-2-methyl-1-phenylbut-3-enyl]phenol
CID 11514371
[(2-methylphenyl)-diphenylmethyl]phosphane
CID 90111831
3-(2-methylphenyl)penta-1,4-diyn-3-ol
CID 121007327
[bis(2-methylphenyl)-phenylmethyl] dihydrogen phosphate
CID 162514642

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol?
The IUPAC name of (1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol (CID 131848491) is (1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol.
What is the SMILES notation for (1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol?
The canonical SMILES for (1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol is Cc1ccccc1[C@@](O)(c1ccccc1)[C@H](O)C(C)C.
What is the InChIKey of (1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol?
The InChIKey is JSINZAMEPSGLEH-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H22O2/c1-13(2)17(19)18(20,15-10-5-4-6-11-15)16-12-8-7-9-14(16)3/h4-13,17,19-20H,1-3H3/t17-,18+/m1/s1.
What are the key properties of (1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol?
(1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol has a molecular weight of 270.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-methyl-1-(2-methylphenyl)-1-phenylbutane-1,2-diol is sourced from PubChem (CID 131848491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).