2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate

C10H18O4S — CID 130639759

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC2CCCCC2O1
InChIInChI=1S/C10H18O4S/c1-15(11,12)13-7-9-6-8-4-2-3-5-10(8)14-9/h8-10H,2-7H2,1H3
InChIKeyJMZAGXNEDGQSFG-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.31
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate

2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate (PubChem CID 130639759) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate
PubChem CID130639759
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC2CCCCC2O1
InChIInChI=1S/C10H18O4S/c1-15(11,12)13-7-9-6-8-4-2-3-5-10(8)14-9/h8-10H,2-7H2,1H3
InChIKeyJMZAGXNEDGQSFG-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'}

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-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

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate (CID 130639759) is 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate is CS(=O)(=O)OCC1CC2CCCCC2O1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate?
The InChIKey is JMZAGXNEDGQSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-15(11,12)13-7-9-6-8-4-2-3-5-10(8)14-9/h8-10H,2-7H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate?
2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-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 2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate is sourced from PubChem (CID 130639759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).