3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol

C16H24O4 — CID 59659244

IUPAC3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol
SMILESOCC(O)CO[C@@H]1CCC[C@H](OCc2ccccc2)C1
InChIInChI=1S/C16H24O4/c17-10-14(18)12-20-16-8-4-7-15(9-16)19-11-13-5-2-1-3-6-13/h1-3,5-6,14-18H,4,7-12H2/t14?,15-,16+/m0/s1
InChIKeyIKGIOPLEUHSJBC-MERJSTESSA-N
MW280.36 g/mol
LogP1.88
Rot. Bonds7

About 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol

3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol (PubChem CID 59659244) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol
PubChem CID59659244
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol
SMILESOCC(O)CO[C@@H]1CCC[C@H](OCc2ccccc2)C1
InChIInChI=1S/C16H24O4/c17-10-14(18)12-20-16-8-4-7-15(9-16)19-11-13-5-2-1-3-6-13/h1-3,5-6,14-18H,4,7-12H2/t14?,15-,16+/m0/s1
InChIKeyIKGIOPLEUHSJBC-MERJSTESSA-N
XLogP1.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,3R)-3-phenylmethoxycyclohexan-1-ol
CID 14172790
azane;cyclopentyloxymethylbenzene
CID 69411306
1-chloro-2-[3-(cyclodecapentaenylmethoxy)cyclodecyl]ethanol
CID 155130998
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
3-(3-phenylmethoxycyclohexyl)propanoic acid
CID 115049002
3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane
CID 143832011
CID 172760983
CID 172760983
(3R,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-5-phenylmethoxyoxane-3,4-diol
CID 10829053
benzyl N-(1-cyclobutyloxy-3-hydroxypropan-2-yl)carbamate
CID 170167802
ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate
CID 145159351
3-phenylmethoxycyclopentan-1-amine
CID 79421215
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol?
The IUPAC name of 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol (CID 59659244) is 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol?
The canonical SMILES for 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol is OCC(O)CO[C@@H]1CCC[C@H](OCc2ccccc2)C1.
What is the InChIKey of 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol?
The InChIKey is IKGIOPLEUHSJBC-MERJSTESSA-N. The full InChI is InChI=1S/C16H24O4/c17-10-14(18)12-20-16-8-4-7-15(9-16)19-11-13-5-2-1-3-6-13/h1-3,5-6,14-18H,4,7-12H2/t14?,15-,16+/m0/s1.
What are the key properties of 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol?
3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol has a molecular weight of 280.36 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3-phenylmethoxycyclohexyl]oxypropane-1,2-diol is sourced from PubChem (CID 59659244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).