(4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C35H45NO4Si — CID 101158425

About (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 101158425) has the molecular formula C35H45NO4Si and a molecular weight of 571.83 g/mol. Its IUPAC name is (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 101158425
• Molecular Formula: C35H45NO4Si
• Molecular Weight: 571.83 g/mol
• Exact Mass: 571.31
• IUPAC Name: (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@@H]1N(C[Si](C)(C)CC#CCCCC2=CC3(CCC2)OCCO3)C(=O)OC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H45NO4Si/c1-28(2)32-35(30-18-10-7-11-19-30,31-20-12-8-13-21-31)40-33(37)36(32)27-41(3,4)25-14-6-5-9-16-29-17-15-22-34(26-29)38-23-24-39-34/h7-8,10-13,18-21,26,28,32H,5,9,15-17,22-25,27H2,1-4H3/t32-/m0/s1
• InChIKey: SVAAVBOSXDGIHR-YTTGMZPUSA-N
• XLogP: 7.68
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.83
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 101158425) is (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@@H]1N(C[Si](C)(C)CC#CCCCC2=CC3(CCC2)OCCO3)C(=O)OC1(c1ccccc1)c1ccccc1.

What is the InChIKey of (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is SVAAVBOSXDGIHR-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H45NO4Si/c1-28(2)32-35(30-18-10-7-11-19-30,31-20-12-8-13-21-31)40-33(37)36(32)27-41(3,4)25-14-6-5-9-16-29-17-15-22-34(26-29)38-23-24-39-34/h7-8,10-13,18-21,26,28,32H,5,9,15-17,22-25,27H2,1-4H3/t32-/m0/s1.

What are the key properties of (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 571.83 g/mol, XLogP of 7.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[[6-(1,4-dioxaspiro[4.5]dec-6-en-7-yl)hex-2-ynyl-dimethylsilyl]methyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101158425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).