(2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane

C9H17BrO — CID 59892704

IUPAC(2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane
SMILESCCC1C(C)[C@H](Br)O[C@@H]1CC
InChIInChI=1S/C9H17BrO/c1-4-7-6(3)9(10)11-8(7)5-2/h6-9H,4-5H2,1-3H3/t6?,7?,8-,9-/m1/s1
InChIKeyBFVNSCRQEZXKCK-GEPGNKONSA-N
MW221.14 g/mol
LogP3.18
Rot. Bonds2

About (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane

(2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane (PubChem CID 59892704) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane.

Molecular Properties

Compound Name(2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane
PubChem CID59892704
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name(2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane
SMILESCCC1C(C)[C@H](Br)O[C@@H]1CC
InChIInChI=1S/C9H17BrO/c1-4-7-6(3)9(10)11-8(7)5-2/h6-9H,4-5H2,1-3H3/t6?,7?,8-,9-/m1/s1
InChIKeyBFVNSCRQEZXKCK-GEPGNKONSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane?
The IUPAC name of (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane (CID 59892704) is (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane.
What is the SMILES notation for (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane?
The canonical SMILES for (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane is CCC1C(C)[C@H](Br)O[C@@H]1CC.
What is the InChIKey of (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane?
The InChIKey is BFVNSCRQEZXKCK-GEPGNKONSA-N. The full InChI is InChI=1S/C9H17BrO/c1-4-7-6(3)9(10)11-8(7)5-2/h6-9H,4-5H2,1-3H3/t6?,7?,8-,9-/m1/s1.
What are the key properties of (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane?
(2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane has a molecular weight of 221.14 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-bromo-4,5-diethyl-3-methyloxolane is sourced from PubChem (CID 59892704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).