tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate

C35H69NO8Si3 — CID 11735208

IUPACtert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H69NO8Si3/c1-31(2,3)41-30(38)36-23-21-22(29(36)37)24(42-45(15,16)32(4,5)6)28(44-47(19,20)34(10,11)12)27-26(39-35(13,14)40-27)25(23)43-46(17,18)33(7,8)9/h22-28H,21H2,1-20H3/t22-,23+,24+,25-,26-,27+,28-/m1/s1
InChIKeyFUFSJFUBMZOBFI-MGNMCWALSA-N
MW716.19 g/mol
LogP8.84
Rot. Bonds6

About tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate

tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate (PubChem CID 11735208) has the molecular formula C35H69NO8Si3 and a molecular weight of 716.19 g/mol. Its IUPAC name is tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate
PubChem CID11735208
Molecular FormulaC35H69NO8Si3
Molecular Weight716.19 g/mol
Exact Mass715.43
IUPAC Nametert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H69NO8Si3/c1-31(2,3)41-30(38)36-23-21-22(29(36)37)24(42-45(15,16)32(4,5)6)28(44-47(19,20)34(10,11)12)27-26(39-35(13,14)40-27)25(23)43-46(17,18)33(7,8)9/h22-28H,21H2,1-20H3/t22-,23+,24+,25-,26-,27+,28-/m1/s1
InChIKeyFUFSJFUBMZOBFI-MGNMCWALSA-N
XLogP8.84
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.19
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate (CID 11735208) is tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate?
The InChIKey is FUFSJFUBMZOBFI-MGNMCWALSA-N. The full InChI is InChI=1S/C35H69NO8Si3/c1-31(2,3)41-30(38)36-23-21-22(29(36)37)24(42-45(15,16)32(4,5)6)28(44-47(19,20)34(10,11)12)27-26(39-35(13,14)40-27)25(23)43-46(17,18)33(7,8)9/h22-28H,21H2,1-20H3/t22-,23+,24+,25-,26-,27+,28-/m1/s1.
What are the key properties of tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate?
tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate has a molecular weight of 716.19 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3S,7S,8S,9S,10R)-2,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-12-azatricyclo[8.2.1.03,7]tridecane-12-carboxylate is sourced from PubChem (CID 11735208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).