methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

C21H30O4S — CID 10809683

About methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate

methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (PubChem CID 10809683) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
• PubChem CID: 10809683
• Molecular Formula: C21H30O4S
• Molecular Weight: 378.53 g/mol
• Exact Mass: 378.19
• IUPAC Name: methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
• SMILES: CCCCCCCC[C@@H]1OC(=O)[C@H](Sc2ccccc2)[C@H]1CC(=O)OC
• InChI: InChI=1S/C21H30O4S/c1-3-4-5-6-7-11-14-18-17(15-19(22)24-2)20(21(23)25-18)26-16-12-9-8-10-13-16/h8-10,12-13,17-18,20H,3-7,11,14-15H2,1-2H3/t17-,18-,20+/m0/s1
• InChIKey: JKZSWPLBBRTEMI-CMKODMSKSA-N
• XLogP: 5.00
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?

The IUPAC name of methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate (CID 10809683) is methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is CCCCCCCC[C@@H]1OC(=O)[C@H](Sc2ccccc2)[C@H]1CC(=O)OC.

What is the InChIKey of methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?

The InChIKey is JKZSWPLBBRTEMI-CMKODMSKSA-N. The full InChI is InChI=1S/C21H30O4S/c1-3-4-5-6-7-11-14-18-17(15-19(22)24-2)20(21(23)25-18)26-16-12-9-8-10-13-16/h8-10,12-13,17-18,20H,3-7,11,14-15H2,1-2H3/t17-,18-,20+/m0/s1.

What are the key properties of methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate?

methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate has a molecular weight of 378.53 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3S,4R)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate is sourced from PubChem (CID 10809683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).