(3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane

C8H13BrO2 — CID 125455903

IUPAC(3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane
SMILESBrC[C@@H]1C[C@@]2(CCOC2)CO1
InChIInChI=1S/C8H13BrO2/c9-4-7-3-8(6-11-7)1-2-10-5-8/h7H,1-6H2/t7-,8+/m0/s1
InChIKeyIZWUIGDKYFMQSO-JGVFFNPUSA-N
MW221.09 g/mol
LogP1.58
Rot. Bonds1

About (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane

(3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane (PubChem CID 125455903) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane
PubChem CID125455903
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name(3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane
SMILESBrC[C@@H]1C[C@@]2(CCOC2)CO1
InChIInChI=1S/C8H13BrO2/c9-4-7-3-8(6-11-7)1-2-10-5-8/h7H,1-6H2/t7-,8+/m0/s1
InChIKeyIZWUIGDKYFMQSO-JGVFFNPUSA-N
XLogP1.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane?
The IUPAC name of (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane (CID 125455903) is (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane.
What is the SMILES notation for (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane?
The canonical SMILES for (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane is BrC[C@@H]1C[C@@]2(CCOC2)CO1.
What is the InChIKey of (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane?
The InChIKey is IZWUIGDKYFMQSO-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H13BrO2/c9-4-7-3-8(6-11-7)1-2-10-5-8/h7H,1-6H2/t7-,8+/m0/s1.
What are the key properties of (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane?
(3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane has a molecular weight of 221.09 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane is sourced from PubChem (CID 125455903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).