[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate

C15H20O3 — CID 164678101

IUPAC[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
SMILESCC(=O)O[C@H]1CCCCC[C@]1(O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-12(16)18-14-10-6-3-7-11-15(14,17)13-8-4-2-5-9-13/h2,4-5,8-9,14,17H,3,6-7,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyAVVQUFHGMZSDCH-GJZGRUSLSA-N
MW248.32 g/mol
LogP2.77
Rot. Bonds2

About [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate

[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate (PubChem CID 164678101) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
PubChem CID164678101
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate
SMILESCC(=O)O[C@H]1CCCCC[C@]1(O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-12(16)18-14-10-6-3-7-11-15(14,17)13-8-4-2-5-9-13/h2,4-5,8-9,14,17H,3,6-7,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyAVVQUFHGMZSDCH-GJZGRUSLSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate?
The IUPAC name of [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate (CID 164678101) is [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate.
What is the SMILES notation for [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate?
The canonical SMILES for [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate is CC(=O)O[C@H]1CCCCC[C@]1(O)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate?
The InChIKey is AVVQUFHGMZSDCH-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20O3/c1-12(16)18-14-10-6-3-7-11-15(14,17)13-8-4-2-5-9-13/h2,4-5,8-9,14,17H,3,6-7,10-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate?
[(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate has a molecular weight of 248.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-hydroxy-2-phenylcycloheptyl] acetate is sourced from PubChem (CID 164678101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).