(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol

C12H18O2 — CID 134976119

IUPAC(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol
SMILESC[C@@H](O)[C@@H](C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C12H18O2/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+,12+/m0/s1
InChIKeyGQCHSLCNWVNREZ-HOSYDEDBSA-N
MW194.27 g/mol
LogP2.13
Rot. Bonds4

About (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol

(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol (PubChem CID 134976119) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol.

Molecular Properties

Compound Name(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol
PubChem CID134976119
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol
SMILESC[C@@H](O)[C@@H](C)C[C@@H](O)c1ccccc1
InChIInChI=1S/C12H18O2/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+,12+/m0/s1
InChIKeyGQCHSLCNWVNREZ-HOSYDEDBSA-N
XLogP2.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
tetrakis(1,3-diphenylpropane-1,3-diol);titanium;dihydrate
CID 168793676
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107
4,4-dimethyl-1-phenylpentane-1,3-diol
CID 14869149
(2S)-3-phenylpentan-2-ol
CID 45048673
(2R,4R)-4-phenylbutane-1,2,4-triol
CID 14940547
(4R)-1-phenylpentane-1,4-diol
CID 13204353
4-methyl-1-phenylpent-4-ene-1,3-diol
CID 13461017
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
1-phenylpropan-1-ol;hydrate
CID 156782934
3-(benzylamino)-1-phenylbutan-1-ol
CID 70615080

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol?
The IUPAC name of (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol (CID 134976119) is (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol.
What is the SMILES notation for (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol?
The canonical SMILES for (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol is C[C@@H](O)[C@@H](C)C[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol?
The InChIKey is GQCHSLCNWVNREZ-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12-14H,8H2,1-2H3/t9-,10+,12+/m0/s1.
What are the key properties of (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol?
(1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol has a molecular weight of 194.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-3-methyl-1-phenylpentane-1,4-diol is sourced from PubChem (CID 134976119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).