2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane

C25H33N3O4SSi — CID 134866102

IUPAC2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCSC1C(OCc2ccccc2)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C25H33N3O4SSi/c1-34(2,3)15-14-33-23-22(29-16-18-10-6-4-7-11-18)21-20(31-24(23)27-28-26)17-30-25(32-21)19-12-8-5-9-13-19/h4-13,20-25H,14-17H2,1-3H3/t20?,21-,22?,23?,24+,25?/m1/s1
InChIKeyARUOCIGCJMADIO-RSFQPNPYSA-N
MW499.71 g/mol
LogP6.16
Rot. Bonds9

About 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane

2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane (PubChem CID 134866102) has the molecular formula C25H33N3O4SSi and a molecular weight of 499.71 g/mol. Its IUPAC name is 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane
PubChem CID134866102
Molecular FormulaC25H33N3O4SSi
Molecular Weight499.71 g/mol
Exact Mass499.20
IUPAC Name2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCSC1C(OCc2ccccc2)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C25H33N3O4SSi/c1-34(2,3)15-14-33-23-22(29-16-18-10-6-4-7-11-18)21-20(31-24(23)27-28-26)17-30-25(32-21)19-12-8-5-9-13-19/h4-13,20-25H,14-17H2,1-3H3/t20?,21-,22?,23?,24+,25?/m1/s1
InChIKeyARUOCIGCJMADIO-RSFQPNPYSA-N
XLogP6.16
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.71
LogP ≤ 56.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane?
The IUPAC name of 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane (CID 134866102) is 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane is C[Si](C)(C)CCSC1C(OCc2ccccc2)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1N=[N+]=[N-].
What is the InChIKey of 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane?
The InChIKey is ARUOCIGCJMADIO-RSFQPNPYSA-N. The full InChI is InChI=1S/C25H33N3O4SSi/c1-34(2,3)15-14-33-23-22(29-16-18-10-6-4-7-11-18)21-20(31-24(23)27-28-26)17-30-25(32-21)19-12-8-5-9-13-19/h4-13,20-25H,14-17H2,1-3H3/t20?,21-,22?,23?,24+,25?/m1/s1.
What are the key properties of 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane?
2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane has a molecular weight of 499.71 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]sulfanyl]ethyl-trimethylsilane is sourced from PubChem (CID 134866102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).