[(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate

C17H22O4 — CID 101343776

IUPAC[(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/[C@]1(O)CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C17H22O4/c1-20-16(18)21-13-7-12-17(19)11-6-5-10-15(17)14-8-3-2-4-9-14/h2-4,7-9,12,15,19H,5-6,10-11,13H2,1H3/b12-7+/t15-,17-/m1/s1
InChIKeyFLJPTSOAJJTKAG-JIQYMASRSA-N
MW290.36 g/mol
LogP3.41
Rot. Bonds4

About [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate

[(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate (PubChem CID 101343776) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate
PubChem CID101343776
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/[C@]1(O)CCCC[C@@H]1c1ccccc1
InChIInChI=1S/C17H22O4/c1-20-16(18)21-13-7-12-17(19)11-6-5-10-15(17)14-8-3-2-4-9-14/h2-4,7-9,12,15,19H,5-6,10-11,13H2,1H3/b12-7+/t15-,17-/m1/s1
InChIKeyFLJPTSOAJJTKAG-JIQYMASRSA-N
XLogP3.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate?
The IUPAC name of [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate (CID 101343776) is [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate is COC(=O)OC/C=C/[C@]1(O)CCCC[C@@H]1c1ccccc1.
What is the InChIKey of [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate?
The InChIKey is FLJPTSOAJJTKAG-JIQYMASRSA-N. The full InChI is InChI=1S/C17H22O4/c1-20-16(18)21-13-7-12-17(19)11-6-5-10-15(17)14-8-3-2-4-9-14/h2-4,7-9,12,15,19H,5-6,10-11,13H2,1H3/b12-7+/t15-,17-/m1/s1.
What are the key properties of [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate?
[(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate has a molecular weight of 290.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(1R,2R)-1-hydroxy-2-phenylcyclohexyl]prop-2-enyl] methyl carbonate is sourced from PubChem (CID 101343776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).