[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate

C17H24O3 — CID 10802419

IUPAC[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate
SMILESCC(=O)O[C@H](C[C@H](O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C17H24O3/c1-13(18)20-17(15-10-6-3-7-11-15)12-16(19)14-8-4-2-5-9-14/h2,4-5,8-9,15-17,19H,3,6-7,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyDRKFSYPUHGAHCW-DLBZAZTESA-N
MW276.38 g/mol
LogP3.62
Rot. Bonds5

About [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate

[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate (PubChem CID 10802419) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate.

Molecular Properties

Compound Name[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate
PubChem CID10802419
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate
SMILESCC(=O)O[C@H](C[C@H](O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C17H24O3/c1-13(18)20-17(15-10-6-3-7-11-15)12-16(19)14-8-4-2-5-9-14/h2,4-5,8-9,15-17,19H,3,6-7,10-12H2,1H3/t16-,17+/m0/s1
InChIKeyDRKFSYPUHGAHCW-DLBZAZTESA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate?
The IUPAC name of [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate (CID 10802419) is [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate.
What is the SMILES notation for [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate?
The canonical SMILES for [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate is CC(=O)O[C@H](C[C@H](O)c1ccccc1)C1CCCCC1.
What is the InChIKey of [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate?
The InChIKey is DRKFSYPUHGAHCW-DLBZAZTESA-N. The full InChI is InChI=1S/C17H24O3/c1-13(18)20-17(15-10-6-3-7-11-15)12-16(19)14-8-4-2-5-9-14/h2,4-5,8-9,15-17,19H,3,6-7,10-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate?
[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate has a molecular weight of 276.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate is sourced from PubChem (CID 10802419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).