(2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane

C15H25BrO2 — CID 24899361

IUPAC(2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane
SMILESC/C(=C\CBr)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C15H25BrO2/c1-11(8-10-16)5-6-13-15(4,18-13)9-7-12-14(2,3)17-12/h8,12-13H,5-7,9-10H2,1-4H3/b11-8+/t12-,13-,15-/m1/s1
InChIKeyVYBWDKLFZSECCY-VFBYWLOFSA-N
MW317.27 g/mol
LogP4.22
Rot. Bonds7

About (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane

(2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane (PubChem CID 24899361) has the molecular formula C15H25BrO2 and a molecular weight of 317.27 g/mol. Its IUPAC name is (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane.

Molecular Properties

Compound Name(2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane
PubChem CID24899361
Molecular FormulaC15H25BrO2
Molecular Weight317.27 g/mol
Exact Mass316.10
IUPAC Name(2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane
SMILESC/C(=C\CBr)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C15H25BrO2/c1-11(8-10-16)5-6-13-15(4,18-13)9-7-12-14(2,3)17-12/h8,12-13H,5-7,9-10H2,1-4H3/b11-8+/t12-,13-,15-/m1/s1
InChIKeyVYBWDKLFZSECCY-VFBYWLOFSA-N
XLogP4.22
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane?
The IUPAC name of (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane (CID 24899361) is (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane.
What is the SMILES notation for (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane?
The canonical SMILES for (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane is C/C(=C\CBr)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C.
What is the InChIKey of (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane?
The InChIKey is VYBWDKLFZSECCY-VFBYWLOFSA-N. The full InChI is InChI=1S/C15H25BrO2/c1-11(8-10-16)5-6-13-15(4,18-13)9-7-12-14(2,3)17-12/h8,12-13H,5-7,9-10H2,1-4H3/b11-8+/t12-,13-,15-/m1/s1.
What are the key properties of (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane?
(2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane has a molecular weight of 317.27 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(E)-5-bromo-3-methylpent-3-enyl]-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2-methyloxirane is sourced from PubChem (CID 24899361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).