tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate

C44H72N4O8Si3 — CID 101112557

IUPACtert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(CO)C=C[C@]2(OC1)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2N=[N+]=[N-]
InChIInChI=1S/C44H72N4O8Si3/c1-39(2,3)54-38(50)46-43(30-49)27-28-44(51-31-43)37(47-48-45)36(56-58(15,16)41(7,8)9)35(55-57(13,14)40(4,5)6)34(53-44)29-52-59(42(10,11)12,32-23-19-17-20-24-32)33-25-21-18-22-26-33/h17-28,34-37,49H,29-31H2,1-16H3,(H,46,50)/t34-,35+,36+,37-,43-,44+/m1/s1
InChIKeyDPLQZLVWBJKJEP-CEGPCXNLSA-N
MW869.34 g/mol
LogP8.96
Rot. Bonds12

About tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate

tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate (PubChem CID 101112557) has the molecular formula C44H72N4O8Si3 and a molecular weight of 869.34 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate
PubChem CID101112557
Molecular FormulaC44H72N4O8Si3
Molecular Weight869.34 g/mol
Exact Mass868.47
IUPAC Nametert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(CO)C=C[C@]2(OC1)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2N=[N+]=[N-]
InChIInChI=1S/C44H72N4O8Si3/c1-39(2,3)54-38(50)46-43(30-49)27-28-44(51-31-43)37(47-48-45)36(56-58(15,16)41(7,8)9)35(55-57(13,14)40(4,5)6)34(53-44)29-52-59(42(10,11)12,32-23-19-17-20-24-32)33-25-21-18-22-26-33/h17-28,34-37,49H,29-31H2,1-16H3,(H,46,50)/t34-,35+,36+,37-,43-,44+/m1/s1
InChIKeyDPLQZLVWBJKJEP-CEGPCXNLSA-N
XLogP8.96
TPSA153.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.34
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate with MolForge

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Related Compounds

tert-butyl (4R)-4-[(Z,1R)-4-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxan-2-yl]-1-trimethylsilyloxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10534035
tert-butyl N-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-formyl-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 132570340
methyl (2S,3R,4S)-3-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]oxetane-2-carboxylate
CID 23255904
tert-butyl N-[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]carbamate
CID 142544419
[(3S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]methoxy-tert-butyl-diphenylsilane
CID 70963461
ethyl 5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
CID 134831448
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 51051087
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(3R,4S,5S)-2-acetyloxy-4-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonylcarbonyloxolan-3-yl] acetate
CID 91312044
tert-butyl N-[(1R,2R)-2-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-1-pent-4-enylcyclopentyl]carbamate
CID 11671194
(3S,5R)-3-azido-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 11954841
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate (CID 101112557) is tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(CO)C=C[C@]2(OC1)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate?
The InChIKey is DPLQZLVWBJKJEP-CEGPCXNLSA-N. The full InChI is InChI=1S/C44H72N4O8Si3/c1-39(2,3)54-38(50)46-43(30-49)27-28-44(51-31-43)37(47-48-45)36(56-58(15,16)41(7,8)9)35(55-57(13,14)40(4,5)6)34(53-44)29-52-59(42(10,11)12,32-23-19-17-20-24-32)33-25-21-18-22-26-33/h17-28,34-37,49H,29-31H2,1-16H3,(H,46,50)/t34-,35+,36+,37-,43-,44+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate?
tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate has a molecular weight of 869.34 g/mol, XLogP of 8.96, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,4R,5R,6S,9R)-5-azido-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-(hydroxymethyl)-1,7-dioxaspiro[5.5]undec-10-en-9-yl]carbamate is sourced from PubChem (CID 101112557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).