(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol

C16H24O2 — CID 101021002

IUPAC(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol
SMILESC[C@H]([C@H](O)C1CCCCC1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H24O2/c1-12(15(17)13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14/h2,4-5,8-9,12,14-18H,3,6-7,10-11H2,1H3/t12-,15+,16-/m0/s1
InChIKeyVKRQCUFLQPZRMC-MAZHCROVSA-N
MW248.37 g/mol
LogP3.30
Rot. Bonds4

About (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol

(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol (PubChem CID 101021002) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol
PubChem CID101021002
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol
SMILESC[C@H]([C@H](O)C1CCCCC1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H24O2/c1-12(15(17)13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14/h2,4-5,8-9,12,14-18H,3,6-7,10-11H2,1H3/t12-,15+,16-/m0/s1
InChIKeyVKRQCUFLQPZRMC-MAZHCROVSA-N
XLogP3.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 134503072
(2S)-2-(cycloheptylamino)-1-phenylpropan-1-ol
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(1S,2S)-2-(cyclooctylamino)-1-phenylpropan-1-ol
CID 95510992
(R)-cycloheptyl(phenyl)methanol
CID 94502427
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
(S)-cyclopentyl(phenyl)methanol
CID 36691435
(R)-cyclopentyl(phenyl)methanol
CID 38988779
(2R)-3-cyclohexyl-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 134997515
[(1S,2R)-2-cyclohexyl-2-hydroxy-1-phenylethyl]-dimethylsulfanium iodide
CID 10691895
2-[[(1R)-1-cyclohexylethyl]amino]-1-phenylethanol
CID 81386513
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
1-cyclopentyl-2-methoxy-2-phenylethanol
CID 116756943

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol?
The IUPAC name of (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol (CID 101021002) is (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol.
What is the SMILES notation for (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol?
The canonical SMILES for (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol is C[C@H]([C@H](O)C1CCCCC1)[C@@H](O)c1ccccc1.
What is the InChIKey of (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol?
The InChIKey is VKRQCUFLQPZRMC-MAZHCROVSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(15(17)13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14/h2,4-5,8-9,12,14-18H,3,6-7,10-11H2,1H3/t12-,15+,16-/m0/s1.
What are the key properties of (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol?
(1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol has a molecular weight of 248.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-cyclohexyl-2-methyl-3-phenylpropane-1,3-diol is sourced from PubChem (CID 101021002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).