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

C16H24O5S — CID 167049019

IUPAC2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCC(C)S
InChIInChI=1S/C16H24O5S/c1-3-4-8-19-15(17)13-11-5-6-12(21-11)14(13)16(18)20-9-7-10(2)22/h5-6,10-14,22H,3-4,7-9H2,1-2H3
InChIKeyQRTOCLULPIIZDV-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.15
Rot. Bonds8

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

2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 167049019) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID167049019
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCC(C)S
InChIInChI=1S/C16H24O5S/c1-3-4-8-19-15(17)13-11-5-6-12(21-11)14(13)16(18)20-9-7-10(2)22/h5-6,10-14,22H,3-4,7-9H2,1-2H3
InChIKeyQRTOCLULPIIZDV-UHFFFAOYSA-N
XLogP2.15
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 167049019) is 2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCCC(C)S.
What is the InChIKey of 2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is QRTOCLULPIIZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-3-4-8-19-15(17)13-11-5-6-12(21-11)14(13)16(18)20-9-7-10(2)22/h5-6,10-14,22H,3-4,7-9H2,1-2H3.
What are the key properties of 2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 328.43 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 3-O-(3-sulfanylbutyl) 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 167049019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).