(2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C46H70O8Si — CID 11007241

About (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 11007241) has the molecular formula C46H70O8Si and a molecular weight of 779.14 g/mol. Its IUPAC name is (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

• Compound Name: (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• PubChem CID: 11007241
• Molecular Formula: C46H70O8Si
• Molecular Weight: 779.14 g/mol
• Exact Mass: 778.48
• IUPAC Name: (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H]7CO[C@@H](c8ccccc8)O[C@H]7[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C46H70O8Si/c1-27-17-22-46(49-25-27)28(2)37-35(53-46)24-34-32-16-15-30-23-31(18-20-44(30,6)33(32)19-21-45(34,37)7)50-42-40(54-55(8,9)43(3,4)5)38(47)39-36(51-42)26-48-41(52-39)29-13-11-10-12-14-29/h10-15,27-28,31-42,47H,16-26H2,1-9H3/t27-,28+,31+,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,44+,45+,46-/m1/s1
• InChIKey: HNMBKCAJRLMOMD-DJEAOURDSA-N
• XLogP: 9.33
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.14
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The IUPAC name of (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 11007241) is (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

What is the SMILES notation for (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The canonical SMILES for (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H]7CO[C@@H](c8ccccc8)O[C@H]7[C@H](O)[C@H]6O[Si](C)(C)C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The InChIKey is HNMBKCAJRLMOMD-DJEAOURDSA-N. The full InChI is InChI=1S/C46H70O8Si/c1-27-17-22-46(49-25-27)28(2)37-35(53-46)24-34-32-16-15-30-23-31(18-20-44(30,6)33(32)19-21-45(34,37)7)50-42-40(54-55(8,9)43(3,4)5)38(47)39-36(51-42)26-48-41(52-39)29-13-11-10-12-14-29/h10-15,27-28,31-42,47H,16-26H2,1-9H3/t27-,28+,31+,32-,33+,34+,35+,36-,37+,38+,39-,40-,41-,42-,44+,45+,46-/m1/s1.

What are the key properties of (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

(2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 779.14 g/mol, XLogP of 9.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6R,7R,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 11007241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).