methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate

C54H92O9Si3 — CID 11332102

About methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate

methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate (PubChem CID 11332102) has the molecular formula C54H92O9Si3 and a molecular weight of 969.58 g/mol. Its IUPAC name is methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate
• PubChem CID: 11332102
• Molecular Formula: C54H92O9Si3
• Molecular Weight: 969.58 g/mol
• Exact Mass: 968.60
• IUPAC Name: methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate
• SMILES: COC(=O)C[C@@H]1O[C@@]2(C[C@H](C)[C@@H]1O)C[C@H](C)[C@@H]1O[C@H]([C@H](C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1O2
• InChI: InChI=1S/C54H92O9Si3/c1-35(2)64(36(3)4,37(5)6)62-43(34-58-66(53(15,16)17,44-25-21-19-22-26-44)45-27-23-20-24-28-45)29-47(63-65(38(7)8,39(9)10)40(11)12)46-30-49-52(59-46)42(14)33-54(61-49)32-41(13)51(56)48(60-54)31-50(55)57-18/h19-28,35-43,46-49,51-52,56H,29-34H2,1-18H3/t41-,42-,43+,46-,47-,48-,49-,51-,52-,54+/m0/s1
• InChIKey: WSHYAJBHVQOFRG-YDFXROCJSA-N
• XLogP: 11.70
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.58
LogP ≤ 5	11.70
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 methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate?

The IUPAC name of methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate (CID 11332102) is methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate?

The canonical SMILES for methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate is COC(=O)C[C@@H]1O[C@@]2(C[C@H](C)[C@@H]1O)C[C@H](C)[C@@H]1O[C@H]([C@H](C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C)O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1O2.

What is the InChIKey of methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate?

The InChIKey is WSHYAJBHVQOFRG-YDFXROCJSA-N. The full InChI is InChI=1S/C54H92O9Si3/c1-35(2)64(36(3)4,37(5)6)62-43(34-58-66(53(15,16)17,44-25-21-19-22-26-44)45-27-23-20-24-28-45)29-47(63-65(38(7)8,39(9)10)40(11)12)46-30-49-52(59-46)42(14)33-54(61-49)32-41(13)51(56)48(60-54)31-50(55)57-18/h19-28,35-43,46-49,51-52,56H,29-34H2,1-18H3/t41-,42-,43+,46-,47-,48-,49-,51-,52-,54+/m0/s1.

What are the key properties of methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate?

methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate has a molecular weight of 969.58 g/mol, XLogP of 11.70, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-bis[tri(propan-2-yl)silyloxy]butyl]-3'-hydroxy-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]acetate is sourced from PubChem (CID 11332102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).