(4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

C45H53NO5Si — CID 53391476

About (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 53391476) has the molecular formula C45H53NO5Si and a molecular weight of 716.01 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
• PubChem CID: 53391476
• Molecular Formula: C45H53NO5Si
• Molecular Weight: 716.01 g/mol
• Exact Mass: 715.37
• IUPAC Name: (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
• SMILES: C[C@H]1C[C@@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@@H](CCCOCc2ccccc2)C=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C45H53NO5Si/c1-34-28-42(43(47)46-39(33-50-44(46)48)29-35-18-9-5-10-19-35)37(22-17-27-49-31-36-20-11-6-12-21-36)30-38(34)32-51-52(45(2,3)4,40-23-13-7-14-24-40)41-25-15-8-16-26-41/h5-16,18-21,23-26,30,34,37,39,42H,17,22,27-29,31-33H2,1-4H3/t34-,37-,39-,42+/m0/s1
• InChIKey: UHBVSWQLIYRBKN-WXUJUBGHSA-N
• XLogP: 8.35
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.01
LogP ≤ 5	8.35
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one (CID 53391476) is (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is C[C@H]1C[C@@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@@H](CCCOCc2ccccc2)C=C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?

The InChIKey is UHBVSWQLIYRBKN-WXUJUBGHSA-N. The full InChI is InChI=1S/C45H53NO5Si/c1-34-28-42(43(47)46-39(33-50-44(46)48)29-35-18-9-5-10-19-35)37(22-17-27-49-31-36-20-11-6-12-21-36)30-38(34)32-51-52(45(2,3)4,40-23-13-7-14-24-40)41-25-15-8-16-26-41/h5-16,18-21,23-26,30,34,37,39,42H,17,22,27-29,31-33H2,1-4H3/t34-,37-,39-,42+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 716.01 g/mol, XLogP of 8.35, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(1R,2S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-2-(3-phenylmethoxypropyl)cyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 53391476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).