(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one

C38H53NO4S — CID 59850503

About (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one

(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one (PubChem CID 59850503) has the molecular formula C38H53NO4S and a molecular weight of 619.91 g/mol. Its IUPAC name is (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one
• PubChem CID: 59850503
• Molecular Formula: C38H53NO4S
• Molecular Weight: 619.91 g/mol
• Exact Mass: 619.37
• IUPAC Name: (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one
• SMILES: CCCCCCCC1(CCCCCC/C=C/CC(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)OCCO1
• InChI: InChI=1S/C38H53NO4S/c1-4-5-6-11-20-27-37(41-29-30-42-37)28-21-12-9-7-8-10-19-26-34(40)39-35(31(2)3)38(43-36(39)44,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h10,13-19,22-25,31,35H,4-9,11-12,20-21,26-30H2,1-3H3/b19-10+/t35-/m0/s1
• InChIKey: LKUFVEDKIAANFK-FSGZAOGXSA-N
• XLogP: 9.49
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.91
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one?

The IUPAC name of (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one (CID 59850503) is (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one.

What is the SMILES notation for (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one?

The canonical SMILES for (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one is CCCCCCCC1(CCCCCC/C=C/CC(=O)N2C(=S)OC(c3ccccc3)(c3ccccc3)[C@@H]2C(C)C)OCCO1.

What is the InChIKey of (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one?

The InChIKey is LKUFVEDKIAANFK-FSGZAOGXSA-N. The full InChI is InChI=1S/C38H53NO4S/c1-4-5-6-11-20-27-37(41-29-30-42-37)28-21-12-9-7-8-10-19-26-34(40)39-35(31(2)3)38(43-36(39)44,32-22-15-13-16-23-32)33-24-17-14-18-25-33/h10,13-19,22-25,31,35H,4-9,11-12,20-21,26-30H2,1-3H3/b19-10+/t35-/m0/s1.

What are the key properties of (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one?

(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one has a molecular weight of 619.91 g/mol, XLogP of 9.49, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-10-(2-heptyl-1,3-dioxolan-2-yl)dec-3-en-1-one is sourced from PubChem (CID 59850503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).