1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione

C48H71NO10Si2 — CID 11051208

About 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione

1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 11051208) has the molecular formula C48H71NO10Si2 and a molecular weight of 878.26 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
• PubChem CID: 11051208
• Molecular Formula: C48H71NO10Si2
• Molecular Weight: 878.26 g/mol
• Exact Mass: 877.46
• IUPAC Name: 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
• SMILES: CC1=C(C)C(=O)N([C@H]2[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3C=C[C@H]4O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]4O3)[C@@H]2OCc2ccccc2)C1=O
• InChI: InChI=1S/C48H71NO10Si2/c1-31(2)48(11,12)60(13,14)59-45-40(49-43(50)32(3)33(4)44(49)51)42(53-28-35-23-19-16-20-24-35)41(38(56-45)29-52-27-34-21-17-15-18-22-34)57-39-26-25-36-37(55-39)30-54-61(58-36,46(5,6)7)47(8,9)10/h15-26,31,36-42,45H,27-30H2,1-14H3/t36-,37-,38-,39-,40-,41-,42-,45+/m1/s1
• InChIKey: CSZUTDLWDCIVLK-JZCJNMLJSA-N
• XLogP: 9.37
• TPSA: 111.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.26
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione?

The IUPAC name of 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione (CID 11051208) is 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione.

What is the SMILES notation for 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione?

The canonical SMILES for 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N([C@H]2[C@H](O[Si](C)(C)C(C)(C)C(C)C)O[C@H](COCc3ccccc3)[C@@H](O[C@@H]3C=C[C@H]4O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]4O3)[C@@H]2OCc2ccccc2)C1=O.

What is the InChIKey of 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione?

The InChIKey is CSZUTDLWDCIVLK-JZCJNMLJSA-N. The full InChI is InChI=1S/C48H71NO10Si2/c1-31(2)48(11,12)60(13,14)59-45-40(49-43(50)32(3)33(4)44(49)51)42(53-28-35-23-19-16-20-24-35)41(38(56-45)29-52-27-34-21-17-15-18-22-34)57-39-26-25-36-37(55-39)30-54-61(58-36,46(5,6)7)47(8,9)10/h15-26,31,36-42,45H,27-30H2,1-14H3/t36-,37-,38-,39-,40-,41-,42-,45+/m1/s1.

What are the key properties of 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione?

1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 878.26 g/mol, XLogP of 9.37, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4R,5S,6R)-5-[[(4aR,6R,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 11051208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).