tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate

C55H83N3O12Si — CID 100997777

About tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate

tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate (PubChem CID 100997777) has the molecular formula C55H83N3O12Si and a molecular weight of 1006.36 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate
• PubChem CID: 100997777
• Molecular Formula: C55H83N3O12Si
• Molecular Weight: 1006.36 g/mol
• Exact Mass: 1005.57
• IUPAC Name: tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate
• SMILES: CC[C@@H](OC)[C@@H]1O[C@@]2(C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](C)[C@@H](C/C=C/c3coc([C@H](C)CCNC(=O)[C@@H]4OC(C)(C)O[C@@H]4[C@@H](COC)NC(=O)OC(C)(C)C)n3)O2)C(C)(C)[C@@H]1O
• InChI: InChI=1S/C55H83N3O12Si/c1-16-41(63-15)45-47(59)53(10,11)55(68-45)32-43(70-71(52(7,8)9,38-25-19-17-20-26-38)39-27-21-18-22-28-39)36(3)42(65-55)29-23-24-37-33-64-49(57-37)35(2)30-31-56-48(60)46-44(66-54(12,13)67-46)40(34-62-14)58-50(61)69-51(4,5)6/h17-28,33,35-36,40-47,59H,16,29-32,34H2,1-15H3,(H,56,60)(H,58,61)/b24-23+/t35-,36+,40-,41-,42-,43+,44-,45+,46-,47-,55+/m1/s1
• InChIKey: GCQHZDSMBHDKFT-WXBNYXKCSA-N
• XLogP: 8.02
• TPSA: 178.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.36
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate (CID 100997777) is tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate is CC[C@@H](OC)[C@@H]1O[C@@]2(C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](C)[C@@H](C/C=C/c3coc([C@H](C)CCNC(=O)[C@@H]4OC(C)(C)O[C@@H]4[C@@H](COC)NC(=O)OC(C)(C)C)n3)O2)C(C)(C)[C@@H]1O.

What is the InChIKey of tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate?

The InChIKey is GCQHZDSMBHDKFT-WXBNYXKCSA-N. The full InChI is InChI=1S/C55H83N3O12Si/c1-16-41(63-15)45-47(59)53(10,11)55(68-45)32-43(70-71(52(7,8)9,38-25-19-17-20-26-38)39-27-21-18-22-28-39)36(3)42(65-55)29-23-24-37-33-64-49(57-37)35(2)30-31-56-48(60)46-44(66-54(12,13)67-46)40(34-62-14)58-50(61)69-51(4,5)6/h17-28,33,35-36,40-47,59H,16,29-32,34H2,1-15H3,(H,56,60)(H,58,61)/b24-23+/t35-,36+,40-,41-,42-,43+,44-,45+,46-,47-,55+/m1/s1.

What are the key properties of tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate?

tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate has a molecular weight of 1006.36 g/mol, XLogP of 8.02, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[(4R,5R)-5-[[(3R)-3-[4-[(E)-3-[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2-[(1R)-1-methoxypropyl]-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethyl]carbamate is sourced from PubChem (CID 100997777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).