(2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane

C11H21BrO2 — CID 86718447

IUPAC(2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane
SMILESCOC(C)(C)CCC[C@]1(C)O[C@H]1CBr
InChIInChI=1S/C11H21BrO2/c1-10(2,13-4)6-5-7-11(3)9(8-12)14-11/h9H,5-8H2,1-4H3/t9-,11-/m0/s1
InChIKeyOFTDUIUCSOBBME-ONGXEEELSA-N
MW265.19 g/mol
LogP3.13
Rot. Bonds6

About (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane

(2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane (PubChem CID 86718447) has the molecular formula C11H21BrO2 and a molecular weight of 265.19 g/mol. Its IUPAC name is (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane.

Molecular Properties

Compound Name(2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane
PubChem CID86718447
Molecular FormulaC11H21BrO2
Molecular Weight265.19 g/mol
Exact Mass264.07
IUPAC Name(2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane
SMILESCOC(C)(C)CCC[C@]1(C)O[C@H]1CBr
InChIInChI=1S/C11H21BrO2/c1-10(2,13-4)6-5-7-11(3)9(8-12)14-11/h9H,5-8H2,1-4H3/t9-,11-/m0/s1
InChIKeyOFTDUIUCSOBBME-ONGXEEELSA-N
XLogP3.13
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane?
The IUPAC name of (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane (CID 86718447) is (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane.
What is the SMILES notation for (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane?
The canonical SMILES for (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane is COC(C)(C)CCC[C@]1(C)O[C@H]1CBr.
What is the InChIKey of (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane?
The InChIKey is OFTDUIUCSOBBME-ONGXEEELSA-N. The full InChI is InChI=1S/C11H21BrO2/c1-10(2,13-4)6-5-7-11(3)9(8-12)14-11/h9H,5-8H2,1-4H3/t9-,11-/m0/s1.
What are the key properties of (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane?
(2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane has a molecular weight of 265.19 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane is sourced from PubChem (CID 86718447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).