ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate

C17H24O3 — CID 139050148

IUPACethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](CCc2ccccc2)CCC[C@H]1O
InChIInChI=1S/C17H24O3/c1-2-20-17(19)16-14(9-6-10-15(16)18)12-11-13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,2,6,9-12H2,1H3/t14-,15-,16+/m1/s1
InChIKeyBAKGQBVIAJQFJL-OAGGEKHMSA-N
MW276.38 g/mol
LogP2.96
Rot. Bonds5

About ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate

ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate (PubChem CID 139050148) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate
PubChem CID139050148
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](CCc2ccccc2)CCC[C@H]1O
InChIInChI=1S/C17H24O3/c1-2-20-17(19)16-14(9-6-10-15(16)18)12-11-13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,2,6,9-12H2,1H3/t14-,15-,16+/m1/s1
InChIKeyBAKGQBVIAJQFJL-OAGGEKHMSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate (CID 139050148) is ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate is CCOC(=O)[C@H]1[C@@H](CCc2ccccc2)CCC[C@H]1O.
What is the InChIKey of ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate?
The InChIKey is BAKGQBVIAJQFJL-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-20-17(19)16-14(9-6-10-15(16)18)12-11-13-7-4-3-5-8-13/h3-5,7-8,14-16,18H,2,6,9-12H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate?
ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R)-2-hydroxy-6-(2-phenylethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139050148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).