[(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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Related Compounds

[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate
CID 23240222
benzyl 2-[(1S,2S)-2-acetyloxy-1-hydroxycyclohexyl]acetate
CID 24879603
cis-(1R,2S)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
CID 14915548
(1-phenyl-7-oxabicyclo[4.1.0]heptan-2-yl) acetate
CID 11096465
methyl 2-[(1S,2R)-2-hydroxy-2-phenylcyclohexyl]acetate
CID 100982423
bis[(1R)-2,2-diphenylcyclopentyl] oxalate
CID 102182330
(1S,2S,15S)-2-phenylbicyclo[13.1.0]hexadecan-2-ol
CID 10567298
(1S,2S,12S)-2-phenylbicyclo[10.1.0]tridecan-2-ol
CID 10564133
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
(5,5-diphenylcyclopent-2-en-1-yl) acetate
CID 10016397
1-phenyl-2-piperidin-1-ylcyclohexan-1-ol
CID 68530299

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).