Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate

C50H62O10SeSi — CID 102149440

About Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate

Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate (PubChem CID 102149440) has the molecular formula C50H62O10SeSi and a molecular weight of 930.08 g/mol. Its IUPAC name is Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate.

Molecular Properties

• Compound Name: Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate
• PubChem CID: 102149440
• Molecular Formula: C50H62O10SeSi
• Molecular Weight: 930.08 g/mol
• Exact Mass: 930.33
• IUPAC Name: Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate
• SMILES: COc1ccc([C@@H]2OC[C@H]3O[C@@H](/C=C\O[C@H]4C[C@@H](OCc5ccccc5)[C@H](COCc5ccccc5)O[C@@H]4CC(=O)[Se]c4ccccc4)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3O2)cc1
• InChI: InChI=1S/C50H62O10SeSi/c1-50(2,3)62(5,6)60-45-29-43-47(34-56-49(59-43)37-22-24-38(52-4)25-23-37)57-40(45)26-27-54-41-28-42(55-32-36-18-12-8-13-19-36)46(33-53-31-35-16-10-7-11-17-35)58-44(41)30-48(51)61-39-20-14-9-15-21-39/h7-27,40-47,49H,28-34H2,1-6H3/b27-26-/t40-,41-,42+,43-,44+,45+,46-,47+,49+/m0/s1
• InChIKey: ZDPUDAVDYGFXIK-QWXAOCTHSA-N
• XLogP: 8.46
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.08
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate?

The IUPAC name of Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate (CID 102149440) is Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate.

What is the SMILES notation for Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate?

The canonical SMILES for Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate is COc1ccc([C@@H]2OC[C@H]3O[C@@H](/C=C\O[C@H]4C[C@@H](OCc5ccccc5)[C@H](COCc5ccccc5)O[C@@H]4CC(=O)[Se]c4ccccc4)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3O2)cc1.

What is the InChIKey of Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate?

The InChIKey is ZDPUDAVDYGFXIK-QWXAOCTHSA-N. The full InChI is InChI=1S/C50H62O10SeSi/c1-50(2,3)62(5,6)60-45-29-43-47(34-56-49(59-43)37-22-24-38(52-4)25-23-37)57-40(45)26-27-54-41-28-42(55-32-36-18-12-8-13-19-36)46(33-53-31-35-16-10-7-11-17-35)58-44(41)30-48(51)61-39-20-14-9-15-21-39/h7-27,40-47,49H,28-34H2,1-6H3/b27-26-/t40-,41-,42+,43-,44+,45+,46-,47+,49+/m0/s1.

What are the key properties of Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate?

Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate has a molecular weight of 930.08 g/mol, XLogP of 8.46, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Se-phenyl 2-[(2R,3S,5R,6S)-3-[(Z)-2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethenoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethaneselenoate is sourced from PubChem (CID 102149440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).