[(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane

C20H41N3O4Si2 — CID 10813158

IUPAC[(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C20H41N3O4Si2/c1-18(2,3)28(9,10)26-15-13(22-23-21)14-16(25-20(7,8)24-14)17(15)27-29(11,12)19(4,5)6/h13-17H,1-12H3/t13-,14+,15-,16+,17+/m1/s1
InChIKeySWZXGIXHYCCZOY-ALYAQQCSSA-N
MW443.74 g/mol
LogP5.98
Rot. Bonds5

About [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane

[(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10813158) has the molecular formula C20H41N3O4Si2 and a molecular weight of 443.74 g/mol. Its IUPAC name is [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10813158
Molecular FormulaC20H41N3O4Si2
Molecular Weight443.74 g/mol
Exact Mass443.26
IUPAC Name[(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H]2O1
InChIInChI=1S/C20H41N3O4Si2/c1-18(2,3)28(9,10)26-15-13(22-23-21)14-16(25-20(7,8)24-14)17(15)27-29(11,12)19(4,5)6/h13-17H,1-12H3/t13-,14+,15-,16+,17+/m1/s1
InChIKeySWZXGIXHYCCZOY-ALYAQQCSSA-N
XLogP5.98
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(4aR,6S,7R,8R,8aR)-7-azido-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
CID 177447068
(3aR,4R,5S,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-ol
CID 10787913
[(3aR,6R,7S,7aR)-7-azido-4-ethyl-6-methoxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-dimethylsilane
CID 174153778
(3aR,5S,6S)-6-azido-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;[(2S,4R,5S)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 160766996
(3aR,4S,6S,7S,7aR)-6-[(2S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-prop-2-enoxyoxan-3-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4,7-diol
CID 135083042
(2S,3S)-3-[(3aR,5R,6R,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropanoic acid
CID 11373064
(1R,2S,3R,4R,5R)-4-azido-2-[tert-butyl(dimethyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 156777454
[(3aR,4S,5S,7S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7-ethynyl-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294468
[(3aR,4S,5S,7R,7aR)-7-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294465
(1S,2R,3R,7R,8S,9R)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 11091946
(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10904185
[(3aR,6S,6aR)-5-ethynyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 22831851

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane (CID 10813158) is [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane is CC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H]2O1.
What is the InChIKey of [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is SWZXGIXHYCCZOY-ALYAQQCSSA-N. The full InChI is InChI=1S/C20H41N3O4Si2/c1-18(2,3)28(9,10)26-15-13(22-23-21)14-16(25-20(7,8)24-14)17(15)27-29(11,12)19(4,5)6/h13-17H,1-12H3/t13-,14+,15-,16+,17+/m1/s1.
What are the key properties of [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane?
[(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 443.74 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R,6R,6aS)-6-azido-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10813158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).