[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate

C20H26O4 — CID 54763763

IUPAC[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@]1(c2ccccc2)C[C@@H]1C(OC(=O)C(C)(C)C)=C(C)C
InChIInChI=1S/C20H26O4/c1-13(2)17(23-18(22)19(4,5)6)16-12-20(16,24-14(3)21)15-10-8-7-9-11-15/h7-11,16H,12H2,1-6H3/t16-,20-/m1/s1
InChIKeyAEIOYNSRJAYFIB-OXQOHEQNSA-N
MW330.42 g/mol
LogP4.35
Rot. Bonds4

About [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate

[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate (PubChem CID 54763763) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate
PubChem CID54763763
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@@]1(c2ccccc2)C[C@@H]1C(OC(=O)C(C)(C)C)=C(C)C
InChIInChI=1S/C20H26O4/c1-13(2)17(23-18(22)19(4,5)6)16-12-20(16,24-14(3)21)15-10-8-7-9-11-15/h7-11,16H,12H2,1-6H3/t16-,20-/m1/s1
InChIKeyAEIOYNSRJAYFIB-OXQOHEQNSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[1-(2,2-diphenylcyclopropyl)-2-methylprop-1-enyl] 2,2-dimethylpropanoate
CID 135068975
[2-methyl-1-[(1S,6R)-1-phenyl-7-bicyclo[4.1.0]heptanyl]prop-1-enyl] 2,2-dimethylpropanoate
CID 101386328
[2-methyl-1-(2,2,3,3-tetramethylcyclopropyl)prop-1-enyl] 2,2-dimethylpropanoate
CID 101386332
[(5R)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 23765182
[(5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 6618334
[(2R,3S,4R)-1,2,3-trimethyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7065841
(1-phenylcyclopropyl) acetate
CID 121216912
[(3R,5R)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate
CID 7079722
[(3R,5S)-1-tert-butyl-5-methyl-3-phenylpiperidin-1-ium-3-yl] acetate
CID 6922097
[(3S,4R)-3-ethyl-1-methyl-4-phenylpiperidin-1-ium-4-yl] acetate
CID 7453243
[(3S,5S)-1,5-ditert-butyl-3-phenylpiperidin-1-ium-3-yl] acetate
CID 7124613
[(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate
CID 6543773

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate (CID 54763763) is [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate is CC(=O)O[C@@]1(c2ccccc2)C[C@@H]1C(OC(=O)C(C)(C)C)=C(C)C.
What is the InChIKey of [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate?
The InChIKey is AEIOYNSRJAYFIB-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26O4/c1-13(2)17(23-18(22)19(4,5)6)16-12-20(16,24-14(3)21)15-10-8-7-9-11-15/h7-11,16H,12H2,1-6H3/t16-,20-/m1/s1.
What are the key properties of [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate?
[1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate has a molecular weight of 330.42 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,2S)-2-acetyloxy-2-phenylcyclopropyl]-2-methylprop-1-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54763763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).