(4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one

C55H95NO8Si3 — CID 11094256

About (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 11094256) has the molecular formula C55H95NO8Si3 and a molecular weight of 982.62 g/mol. Its IUPAC name is (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one
• PubChem CID: 11094256
• Molecular Formula: C55H95NO8Si3
• Molecular Weight: 982.62 g/mol
• Exact Mass: 981.64
• IUPAC Name: (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one
• SMILES: CC[C@@H]1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](CC)(CC)CC)C[C@@H]([C@H]2C=C[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3[C@H]2C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)CC(=O)O1
• InChI: InChI=1S/C55H95NO8Si3/c1-17-45-27-24-28-49(64-67(37(5)6,38(7)8)39(9)10)40(11)50(63-66(18-2,19-3)20-4)33-43(34-51(57)61-45)47-30-29-42-32-46(62-65(15,16)55(12,13)14)35-48(42)52(47)53(58)56-44(36-60-54(56)59)31-41-25-22-21-23-26-41/h21-23,25-26,29-30,37-40,42-50,52H,17-20,24,27-28,31-36H2,1-16H3/t40-,42-,43+,44-,45+,46-,47+,48-,49+,50-,52-/m0/s1
• InChIKey: LTCZAMUELQCEMC-CUYPJERYSA-N
• XLogP: 14.28
• TPSA: 100.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.62
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one (CID 11094256) is (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one is CC[C@@H]1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](CC)(CC)CC)C[C@@H]([C@H]2C=C[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3[C@H]2C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)CC(=O)O1.

What is the InChIKey of (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one?

The InChIKey is LTCZAMUELQCEMC-CUYPJERYSA-N. The full InChI is InChI=1S/C55H95NO8Si3/c1-17-45-27-24-28-49(64-67(37(5)6,38(7)8)39(9)10)40(11)50(63-66(18-2,19-3)20-4)33-43(34-51(57)61-45)47-30-29-42-32-46(62-65(15,16)55(12,13)14)35-48(42)52(47)53(58)56-44(36-60-54(56)59)31-41-25-22-21-23-26-41/h21-23,25-26,29-30,37-40,42-50,52H,17-20,24,27-28,31-36H2,1-16H3/t40-,42-,43+,44-,45+,46-,47+,48-,49+,50-,52-/m0/s1.

What are the key properties of (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one?

(4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 982.62 g/mol, XLogP of 14.28, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2S,3aS,4R,5S,7aR)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11094256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).