3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane

C17H22Br2O2 — CID 101387059

IUPAC3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane
SMILESCC1(C)OC1CC(C=C(Br)Br)CCOCc1ccccc1
InChIInChI=1S/C17H22Br2O2/c1-17(2)15(21-17)10-14(11-16(18)19)8-9-20-12-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10,12H2,1-2H3
InChIKeyXNOZJCNOAROBKZ-UHFFFAOYSA-N
MW418.17 g/mol
LogP5.41
Rot. Bonds8

About 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane

3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane (PubChem CID 101387059) has the molecular formula C17H22Br2O2 and a molecular weight of 418.17 g/mol. Its IUPAC name is 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane
PubChem CID101387059
Molecular FormulaC17H22Br2O2
Molecular Weight418.17 g/mol
Exact Mass416.00
IUPAC Name3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane
SMILESCC1(C)OC1CC(C=C(Br)Br)CCOCc1ccccc1
InChIInChI=1S/C17H22Br2O2/c1-17(2)15(21-17)10-14(11-16(18)19)8-9-20-12-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10,12H2,1-2H3
InChIKeyXNOZJCNOAROBKZ-UHFFFAOYSA-N
XLogP5.41
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.17
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-5-[(3S)-3-methyl-5-phenylmethoxypentyl]-1,3-dioxolane
CID 71659208
(4R)-4-(2-phenylmethoxyethyl)hex-5-en-2-one
CID 134968478
5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile
CID 86224027
[(2R)-4,4-dibromo-2-methylbut-3-enoxy]methylbenzene
CID 124579108
(5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane
CID 11089376
2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
CID 11234877
[(3R)-9,9-dibromo-3-methylnon-8-enoxy]methylbenzene
CID 134859312
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane (CID 101387059) is 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane is CC1(C)OC1CC(C=C(Br)Br)CCOCc1ccccc1.
What is the InChIKey of 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane?
The InChIKey is XNOZJCNOAROBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2O2/c1-17(2)15(21-17)10-14(11-16(18)19)8-9-20-12-13-6-4-3-5-7-13/h3-7,11,14-15H,8-10,12H2,1-2H3.
What are the key properties of 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane?
3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane has a molecular weight of 418.17 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 101387059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).