[(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C26H35N3O4SSi — CID 58679003

IUPAC[(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1N=[N+]=[N-]
InChIInChI=1S/C26H35N3O4SSi/c1-25(2,3)35(18-13-9-7-10-14-18,19-15-11-8-12-16-19)30-17-20-22-23(33-26(4,5)32-22)21(28-29-27)24(31-20)34-6/h7-16,20-24H,17H2,1-6H3/t20?,21?,22-,23+,24-/m0/s1
InChIKeyUDGLVQIIXIRRMJ-SWTQAEKKSA-N
MW513.74 g/mol
LogP4.85
Rot. Bonds7

About [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 58679003) has the molecular formula C26H35N3O4SSi and a molecular weight of 513.74 g/mol. Its IUPAC name is [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID58679003
Molecular FormulaC26H35N3O4SSi
Molecular Weight513.74 g/mol
Exact Mass513.21
IUPAC Name[(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1N=[N+]=[N-]
InChIInChI=1S/C26H35N3O4SSi/c1-25(2,3)35(18-13-9-7-10-14-18,19-15-11-8-12-16-19)30-17-20-22-23(33-26(4,5)32-22)21(28-29-27)24(31-20)34-6/h7-16,20-24H,17H2,1-6H3/t20?,21?,22-,23+,24-/m0/s1
InChIKeyUDGLVQIIXIRRMJ-SWTQAEKKSA-N
XLogP4.85
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.74
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane 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
(3S,4R,6S)-5-azido-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-6-methylsulfanyloxan-3-ol
CID 58678948
(3R,4R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol
CID 58678972
[(3R,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 59765611
(3R,4R,5R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-6-methylsulfanyloxan-3-ol
CID 60038004
CID 60038009
CID 60038009
CID 60038019
CID 60038019
[(3S,4R)-5-azido-4,6-diethoxy-3-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 71072338
(2S)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylsulfanyloxan-4-ol
CID 71088237
(3S,4R,5S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4-diol
CID 71200618
[4-[(3R,5S,6S)-5-azido-3,4-dibutoxy-6-methylsulfanyloxan-2-yl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane
CID 89468072
(3S,5R,6S)-5-azido-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-6-methylsulfanyloxan-3-ol
CID 89513283

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 58679003) is [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is CS[C@@H]1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1N=[N+]=[N-].
What is the InChIKey of [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is UDGLVQIIXIRRMJ-SWTQAEKKSA-N. The full InChI is InChI=1S/C26H35N3O4SSi/c1-25(2,3)35(18-13-9-7-10-14-18,19-15-11-8-12-16-19)30-17-20-22-23(33-26(4,5)32-22)21(28-29-27)24(31-20)34-6/h7-16,20-24H,17H2,1-6H3/t20?,21?,22-,23+,24-/m0/s1.
What are the key properties of [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 513.74 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-7-azido-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 58679003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).