9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate

C10H18O4S — CID 535303

IUPAC9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC2CCCC(C1)O2
InChIInChI=1S/C10H18O4S/c1-15(11,12)13-7-8-5-9-3-2-4-10(6-8)14-9/h8-10H,2-7H2,1H3
InChIKeyTVGUUFAYLSXWFZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.31
Rot. Bonds3

About 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate

9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate (PubChem CID 535303) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate.

Molecular Properties

Compound Name9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
PubChem CID535303
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC2CCCC(C1)O2
InChIInChI=1S/C10H18O4S/c1-15(11,12)13-7-8-5-9-3-2-4-10(6-8)14-9/h8-10H,2-7H2,1H3
InChIKeyTVGUUFAYLSXWFZ-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.31
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 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
The IUPAC name of 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate (CID 535303) is 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate.
What is the SMILES notation for 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
The canonical SMILES for 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate is CS(=O)(=O)OCC1CC2CCCC(C1)O2.
What is the InChIKey of 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
The InChIKey is TVGUUFAYLSXWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-15(11,12)13-7-8-5-9-3-2-4-10(6-8)14-9/h8-10H,2-7H2,1H3.
What are the key properties of 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate has a molecular weight of 234.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate is sourced from PubChem (CID 535303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).