2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol

C46H64O9Si — CID 11051036

About 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol

2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol (PubChem CID 11051036) has the molecular formula C46H64O9Si and a molecular weight of 789.10 g/mol. Its IUPAC name is 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol
• PubChem CID: 11051036
• Molecular Formula: C46H64O9Si
• Molecular Weight: 789.10 g/mol
• Exact Mass: 788.43
• IUPAC Name: 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol
• SMILES: COc1ccc(CO[C@@H]2[C@H](CCO)O[C@@]3(C[C@@H]2C)C[C@H](C)[C@@H]2O[C@H]([C@@H]4C[C@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)OC(C)(C)O4)C[C@@H]2O3)cc1
• InChI: InChI=1S/C46H64O9Si/c1-31-27-46(54-38(23-24-47)42(31)49-29-33-19-21-34(48-8)22-20-33)28-32(2)43-41(55-46)26-39(51-43)40-25-35(52-45(6,7)53-40)30-50-56(44(3,4)5,36-15-11-9-12-16-36)37-17-13-10-14-18-37/h9-22,31-32,35,38-43,47H,23-30H2,1-8H3/t31-,32-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1
• InChIKey: YKKXDSIVNGKDNT-UZPVILKJSA-N
• XLogP: 7.15
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.10
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol?

The IUPAC name of 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol (CID 11051036) is 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol.

What is the SMILES notation for 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol?

The canonical SMILES for 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol is COc1ccc(CO[C@@H]2[C@H](CCO)O[C@@]3(C[C@@H]2C)C[C@H](C)[C@@H]2O[C@H]([C@@H]4C[C@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)OC(C)(C)O4)C[C@@H]2O3)cc1.

What is the InChIKey of 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol?

The InChIKey is YKKXDSIVNGKDNT-UZPVILKJSA-N. The full InChI is InChI=1S/C46H64O9Si/c1-31-27-46(54-38(23-24-47)42(31)49-29-33-19-21-34(48-8)22-20-33)28-32(2)43-41(55-46)26-39(51-43)40-25-35(52-45(6,7)53-40)30-50-56(44(3,4)5,36-15-11-9-12-16-36)37-17-13-10-14-18-37/h9-22,31-32,35,38-43,47H,23-30H2,1-8H3/t31-,32-,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1.

What are the key properties of 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol?

2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol has a molecular weight of 789.10 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol is sourced from PubChem (CID 11051036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).