2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate

C9H16O5S — CID 13071117

IUPAC2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1OC2CCCC(C2)O1
InChIInChI=1S/C9H16O5S/c1-15(10,11)12-6-9-13-7-3-2-4-8(5-7)14-9/h7-9H,2-6H2,1H3
InChIKeyPUEQFCVYTVUMBA-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.65
Rot. Bonds3

About 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate

2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate (PubChem CID 13071117) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate.

Molecular Properties

Compound Name2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
PubChem CID13071117
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1OC2CCCC(C2)O1
InChIInChI=1S/C9H16O5S/c1-15(10,11)12-6-9-13-7-3-2-4-8(5-7)14-9/h7-9H,2-6H2,1H3
InChIKeyPUEQFCVYTVUMBA-UHFFFAOYSA-N
XLogP0.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
CID 535303
[2-(methylsulfonyloxymethyl)cyclopentyl]methyl methanesulfonate
CID 57493581
[(2S)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 58665661
2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate
CID 130639759
[(2R,3R)-3-[(2R,3R)-3-(methylsulfonyloxymethyl)oxiran-2-yl]oxiran-2-yl]methyl methanesulfonate
CID 146032227
[(2S,3S)-3-[(2S,3S)-3-(methylsulfonyloxymethyl)oxiran-2-yl]oxiran-2-yl]methyl methanesulfonate
CID 135583340
[(2R)-oxan-2-yl]methyl methanesulfonate
CID 86621777
[(4R,5R)-2-methyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 10380299
oxetan-3-ylmethyl methanesulfonate
CID 86680078
[(2S)-pyrrolidin-2-yl]methyl methanesulfonate
CID 124584223
[(2R)-1-methylpyrrolidin-2-yl]methyl methanesulfonate
CID 58483914
(2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid
CID 118169167

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
The IUPAC name of 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate (CID 13071117) is 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate.
What is the SMILES notation for 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
The canonical SMILES for 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate is CS(=O)(=O)OCC1OC2CCCC(C2)O1.
What is the InChIKey of 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
The InChIKey is PUEQFCVYTVUMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-15(10,11)12-6-9-13-7-3-2-4-8(5-7)14-9/h7-9H,2-6H2,1H3.
What are the key properties of 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate?
2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate has a molecular weight of 236.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate is sourced from PubChem (CID 13071117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).