(2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane

C7H11BrO — CID 129372240

IUPAC(2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane
SMILESBrC[C@@H]1C[C@@]12CCOC2
InChIInChI=1S/C7H11BrO/c8-4-6-3-7(6)1-2-9-5-7/h6H,1-5H2/t6-,7+/m0/s1
InChIKeyTVNMGTNGTKSCFB-NKWVEPMBSA-N
MW191.07 g/mol
LogP1.81
Rot. Bonds1

About (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane

(2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane (PubChem CID 129372240) has the molecular formula C7H11BrO and a molecular weight of 191.07 g/mol. Its IUPAC name is (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane.

Molecular Properties

Compound Name(2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane
PubChem CID129372240
Molecular FormulaC7H11BrO
Molecular Weight191.07 g/mol
Exact Mass190.00
IUPAC Name(2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane
SMILESBrC[C@@H]1C[C@@]12CCOC2
InChIInChI=1S/C7H11BrO/c8-4-6-3-7(6)1-2-9-5-7/h6H,1-5H2/t6-,7+/m0/s1
InChIKeyTVNMGTNGTKSCFB-NKWVEPMBSA-N
XLogP1.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.07
LogP ≤ 51.81
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 (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane?
The IUPAC name of (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane (CID 129372240) is (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane.
What is the SMILES notation for (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane?
The canonical SMILES for (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane is BrC[C@@H]1C[C@@]12CCOC2.
What is the InChIKey of (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane?
The InChIKey is TVNMGTNGTKSCFB-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H11BrO/c8-4-6-3-7(6)1-2-9-5-7/h6H,1-5H2/t6-,7+/m0/s1.
What are the key properties of (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane?
(2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane has a molecular weight of 191.07 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(bromomethyl)-5-oxaspiro[2.4]heptane is sourced from PubChem (CID 129372240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).