(1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol

C15H24O2 — CID 101126744

IUPAC(1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol
SMILESCC[C@@](O)(C(C)C)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C15H24O2/c1-5-15(17,11(2)3)12(4)14(16)13-9-7-6-8-10-13/h6-12,14,16-17H,5H2,1-4H3/t12-,14-,15+/m0/s1
InChIKeyDCJPPVJQRPZFFZ-AEGPPILISA-N
MW236.35 g/mol
LogP3.15
Rot. Bonds5

About (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol

(1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol (PubChem CID 101126744) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol
PubChem CID101126744
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol
SMILESCC[C@@](O)(C(C)C)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C15H24O2/c1-5-15(17,11(2)3)12(4)14(16)13-9-7-6-8-10-13/h6-12,14,16-17H,5H2,1-4H3/t12-,14-,15+/m0/s1
InChIKeyDCJPPVJQRPZFFZ-AEGPPILISA-N
XLogP3.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,3S)-3-benzyl-2-methyl-1-phenylpentane-1,3-diol
CID 11055205
(1S,2S,3S)-3-ethyl-2-methyl-1,5-diphenylpent-4-yne-1,3-diol
CID 101126743
2,4,5-trimethyl-1-phenylhexane-1,4-diol
CID 114496760
1,2-diphenylethane-1,2-diol
CID 159073808
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
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
2-methylpropan-2-ol;1-phenylethanol
CID 160949043
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
[(2S,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]azanium
CID 7321538

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol?
The IUPAC name of (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol (CID 101126744) is (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol.
What is the SMILES notation for (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol?
The canonical SMILES for (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol is CC[C@@](O)(C(C)C)[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol?
The InChIKey is DCJPPVJQRPZFFZ-AEGPPILISA-N. The full InChI is InChI=1S/C15H24O2/c1-5-15(17,11(2)3)12(4)14(16)13-9-7-6-8-10-13/h6-12,14,16-17H,5H2,1-4H3/t12-,14-,15+/m0/s1.
What are the key properties of (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol?
(1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol has a molecular weight of 236.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-ethyl-2,4-dimethyl-1-phenylpentane-1,3-diol is sourced from PubChem (CID 101126744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).