(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate

C41H56F2NO6S- — CID 154438876

About (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate

(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate (PubChem CID 154438876) has the molecular formula C41H56F2NO6S- and a molecular weight of 728.96 g/mol. Its IUPAC name is (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate
• PubChem CID: 154438876
• Molecular Formula: C41H56F2NO6S-
• Molecular Weight: 728.96 g/mol
• Exact Mass: 728.38
• IUPAC Name: (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate
• SMILES: CCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](O)(CCOC)C(=O)[O-]
• InChI: InChI=1S/C41H57F2NO6S/c1-5-6-7-11-20-27-39(42,43)28-21-12-9-8-10-19-26-34(40(48,37(46)47)29-30-49-4)36(45)44-35(31(2)3)41(50-38(44)51,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h13-19,22-26,31,34-35,48H,5-12,20-21,27-30H2,1-4H3,(H,46,47)/p-1/b26-19+/t34-,35+,40+/m1/s1
• InChIKey: BLNKIINNFNKIAQ-XZWKXHDGSA-M
• XLogP: 8.12
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.96
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate?

The IUPAC name of (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate (CID 154438876) is (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate.

What is the SMILES notation for (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate?

The canonical SMILES for (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate is CCCCCCCC(F)(F)CCCCCC/C=C/[C@H](C(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](O)(CCOC)C(=O)[O-].

What is the InChIKey of (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate?

The InChIKey is BLNKIINNFNKIAQ-XZWKXHDGSA-M. The full InChI is InChI=1S/C41H57F2NO6S/c1-5-6-7-11-20-27-39(42,43)28-21-12-9-8-10-19-26-34(40(48,37(46)47)29-30-49-4)36(45)44-35(31(2)3)41(50-38(44)51,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h13-19,22-26,31,34-35,48H,5-12,20-21,27-30H2,1-4H3,(H,46,47)/p-1/b26-19+/t34-,35+,40+/m1/s1.

What are the key properties of (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate?

(E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate has a molecular weight of 728.96 g/mol, XLogP of 8.12, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidine-3-carbonyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate is sourced from PubChem (CID 154438876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).