tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate

C28H53NO7Si2 — CID 11093004

IUPACtert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-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]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H53NO7Si2/c1-25(2,3)34-24(31)29-18-16-17(23(29)30)19(35-37(12,13)26(4,5)6)21-22(33-28(10,11)32-21)20(18)36-38(14,15)27(7,8)9/h17-22H,16H2,1-15H3/t17-,18+,19+,20-,21-,22-/m1/s1
InChIKeyVGCLVDZGTWYXRR-VFPNFYTQSA-N
MW571.90 g/mol
LogP6.45
Rot. Bonds4

About tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate

tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate (PubChem CID 11093004) has the molecular formula C28H53NO7Si2 and a molecular weight of 571.90 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate
PubChem CID11093004
Molecular FormulaC28H53NO7Si2
Molecular Weight571.90 g/mol
Exact Mass571.34
IUPAC Nametert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-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]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H53NO7Si2/c1-25(2,3)34-24(31)29-18-16-17(23(29)30)19(35-37(12,13)26(4,5)6)21-22(33-28(10,11)32-21)20(18)36-38(14,15)27(7,8)9/h17-22H,16H2,1-15H3/t17-,18+,19+,20-,21-,22-/m1/s1
InChIKeyVGCLVDZGTWYXRR-VFPNFYTQSA-N
XLogP6.45
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.90
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate with MolForge

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Related Compounds

(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11685906
(3R,5S)-1-acetyl-3,5-bis[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11512831
(3S,5R)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11512832
(3R,5S)-1-acetyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11512833
(3S,5R)-1-acetyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11563490
(3S,5R)-1-acetyl-3,5-bis[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11671701
(3R,5S)-1-acetyl-3-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11692977
(3R,5S)-1-acetyl-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11714230
tert-butyl (3S,5R)-3,5-bis[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-oxopyrrolidine-1-carboxylate
CID 11714492
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
tert-butyl (1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate
CID 11827926

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate (CID 11093004) is tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-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]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate?
The InChIKey is VGCLVDZGTWYXRR-VFPNFYTQSA-N. The full InChI is InChI=1S/C28H53NO7Si2/c1-25(2,3)34-24(31)29-18-16-17(23(29)30)19(35-37(12,13)26(4,5)6)21-22(33-28(10,11)32-21)20(18)36-38(14,15)27(7,8)9/h17-22H,16H2,1-15H3/t17-,18+,19+,20-,21-,22-/m1/s1.
What are the key properties of tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate?
tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate has a molecular weight of 571.90 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S,7S,8R,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-11-oxo-4,6-dioxa-10-azatricyclo[7.2.1.03,7]dodecane-10-carboxylate is sourced from PubChem (CID 11093004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).