2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C17H26O5S — CID 134482341

IUPAC2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)CCOC(=O)C1C2C=CC(O2)C1C(=O)OCCC(C)S
InChIInChI=1S/C17H26O5S/c1-10(2)6-8-20-16(18)14-12-4-5-13(22-12)15(14)17(19)21-9-7-11(3)23/h4-5,10-15,23H,6-9H2,1-3H3
InChIKeyPJYSKNUWQGYLIS-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.40
Rot. Bonds8

About 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 134482341) has the molecular formula C17H26O5S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID134482341
Molecular FormulaC17H26O5S
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Name2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)CCOC(=O)C1C2C=CC(O2)C1C(=O)OCCC(C)S
InChIInChI=1S/C17H26O5S/c1-10(2)6-8-20-16(18)14-12-4-5-13(22-12)15(14)17(19)21-9-7-11(3)23/h4-5,10-15,23H,6-9H2,1-3H3
InChIKeyPJYSKNUWQGYLIS-UHFFFAOYSA-N
XLogP2.40
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate 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-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 134482341) is 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)CCOC(=O)C1C2C=CC(O2)C1C(=O)OCCC(C)S.
What is the InChIKey of 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is PJYSKNUWQGYLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5S/c1-10(2)6-8-20-16(18)14-12-4-5-13(22-12)15(14)17(19)21-9-7-11(3)23/h4-5,10-15,23H,6-9H2,1-3H3.
What are the key properties of 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 342.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-methylbutyl) 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 134482341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).