[(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

C27H35N3O6Si — CID 176778018

IUPAC[(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)OC1[C@H](N=[N+]=[N-])OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H35N3O6Si/c1-18(31)33-24-23-22(35-27(5,6)36-23)21(34-25(24)29-30-28)17-32-37(26(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-25H,17H2,1-6H3/t21?,22-,23-,24?,25+/m0/s1
InChIKeySKNGHEXLAGVFHX-ITQBYMJOSA-N
MW525.68 g/mol
LogP4.05
Rot. Bonds7

About [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate

[(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (PubChem CID 176778018) has the molecular formula C27H35N3O6Si and a molecular weight of 525.68 g/mol. Its IUPAC name is [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
PubChem CID176778018
Molecular FormulaC27H35N3O6Si
Molecular Weight525.68 g/mol
Exact Mass525.23
IUPAC Name[(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
SMILESCC(=O)OC1[C@H](N=[N+]=[N-])OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C27H35N3O6Si/c1-18(31)33-24-23-22(35-27(5,6)36-23)21(34-25(24)29-30-28)17-32-37(26(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-25H,17H2,1-6H3/t21?,22-,23-,24?,25+/m0/s1
InChIKeySKNGHEXLAGVFHX-ITQBYMJOSA-N
XLogP4.05
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate with MolForge

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Related Compounds

[(2S)-2-azido-2-[(4R,5S)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]ethoxy]-tert-butyl-diphenylsilane
CID 42597620
[(3R,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 57712837
[(2R,3S,5S)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 59624115
[(3R,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 59765611
[(3aS,4R,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyldiazene
CID 60132739
[(3S,4S,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 70995860
[(3S,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 71072338
[(3S,4R,6S)-3,4-diacetyloxy-5-azido-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 89172694
[(2S,3S,5R)-4-azido-2-[tert-butyl(diphenyl)silyl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 91018934
[(2S)-2-acetyloxy-2-[(2S,3S,4R)-3-azido-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]ethyl] acetate
CID 91059800
3-O-Acetyl-1,6-anhydro-2-azido-4-O-tertbutyldiphenylsilyl-2-deoxy-beta-D-glucopyranose
CID 131739957
tert-butyl 2-[(3S,4R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3-methoxyoxan-4-yl]oxyacetate
CID 145729348

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The IUPAC name of [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate (CID 176778018) is [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate.
What is the SMILES notation for [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The canonical SMILES for [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is CC(=O)OC1[C@H](N=[N+]=[N-])OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
The InChIKey is SKNGHEXLAGVFHX-ITQBYMJOSA-N. The full InChI is InChI=1S/C27H35N3O6Si/c1-18(31)33-24-23-22(35-27(5,6)36-23)21(34-25(24)29-30-28)17-32-37(26(2,3)4,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-25H,17H2,1-6H3/t21?,22-,23-,24?,25+/m0/s1.
What are the key properties of [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate?
[(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate has a molecular weight of 525.68 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,7aS)-6-azido-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate is sourced from PubChem (CID 176778018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).