2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate

C8H14O4S — CID 156501056

IUPAC2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC2(COC2)C1
InChIInChI=1S/C8H14O4S/c1-13(9,10)12-4-7-2-8(3-7)5-11-6-8/h7H,2-6H2,1H3
InChIKeyJFJYZOYIEOPKPP-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.39
Rot. Bonds3

About 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate

2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate (PubChem CID 156501056) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate.

Molecular Properties

Compound Name2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate
PubChem CID156501056
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC2(COC2)C1
InChIInChI=1S/C8H14O4S/c1-13(9,10)12-4-7-2-8(3-7)5-11-6-8/h7H,2-6H2,1H3
InChIKeyJFJYZOYIEOPKPP-UHFFFAOYSA-N
XLogP0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate?
The IUPAC name of 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate (CID 156501056) is 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate.
What is the SMILES notation for 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate?
The canonical SMILES for 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate is CS(=O)(=O)OCC1CC2(COC2)C1.
What is the InChIKey of 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate?
The InChIKey is JFJYZOYIEOPKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-13(9,10)12-4-7-2-8(3-7)5-11-6-8/h7H,2-6H2,1H3.
What are the key properties of 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate?
2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate has a molecular weight of 206.26 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxaspiro[3.3]heptan-6-ylmethyl methanesulfonate is sourced from PubChem (CID 156501056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).