[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane

C53H63N3O10Si — CID 15606027

About [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane

[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 15606027) has the molecular formula C53H63N3O10Si and a molecular weight of 930.18 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 15606027
• Molecular Formula: C53H63N3O10Si
• Molecular Weight: 930.18 g/mol
• Exact Mass: 929.43
• IUPAC Name: [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C53H63N3O10Si/c1-53(2,3)67(4,5)66-51-44(55-56-54)47(58-32-38-23-13-7-14-24-38)45(42(62-51)35-57-31-37-21-11-6-12-22-37)65-52-49(60-34-40-27-17-9-18-28-40)48(59-33-39-25-15-8-16-26-39)46-43(63-52)36-61-50(64-46)41-29-19-10-20-30-41/h6-30,42-52H,31-36H2,1-5H3/t42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52+/m1/s1
• InChIKey: QXGUKUTVKOBVTM-NVBWKDNVSA-N
• XLogP: 10.61
• TPSA: 141.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.18
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane (CID 15606027) is [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is QXGUKUTVKOBVTM-NVBWKDNVSA-N. The full InChI is InChI=1S/C53H63N3O10Si/c1-53(2,3)67(4,5)66-51-44(55-56-54)47(58-32-38-23-13-7-14-24-38)45(42(62-51)35-57-31-37-21-11-6-12-22-37)65-52-49(60-34-40-27-17-9-18-28-40)48(59-33-39-25-15-8-16-26-39)46-43(63-52)36-61-50(64-46)41-29-19-10-20-30-41/h6-30,42-52H,31-36H2,1-5H3/t42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane?

[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 930.18 g/mol, XLogP of 10.61, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 15606027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).