tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C58H110O13Si3 — CID 10796244

About tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 10796244) has the molecular formula C58H110O13Si3 and a molecular weight of 1099.76 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
• PubChem CID: 10796244
• Molecular Formula: C58H110O13Si3
• Molecular Weight: 1099.76 g/mol
• Exact Mass: 1098.73
• IUPAC Name: tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
• SMILES: C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O2)O1
• InChI: InChI=1S/C58H110O13Si3/c1-23-73(24-2,25-3)71-56(19)33-48(67-58(37-56)32-44(59)27-45(66-58)31-52(61)69-54(13,14)15)26-41(10)42(11)53(62)43(12)51(60)30-46-28-47(63-20)34-57(65-46)35-49(70-72(21,22)55(16,17)18)29-50(68-57)36-64-74(38(4)5,39(6)7)40(8)9/h38-40,42-50,53,59,62H,10,23-37H2,1-9,11-22H3/t42-,43-,44+,45-,46+,47+,48+,49+,50-,53+,56+,57-,58-/m1/s1
• InChIKey: LWKFNKBBJWQFLN-WPGNPLRNSA-N
• XLogP: 13.10
• TPSA: 157.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.76
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 10796244) is tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=C(C[C@H]1C[C@](C)(O[Si](CC)(CC)CC)C[C@@]2(C[C@@H](O)C[C@H](CC(=O)OC(C)(C)C)O2)O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)C[C@@H]1C[C@H](OC)C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O2)O1.

What is the InChIKey of tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

The InChIKey is LWKFNKBBJWQFLN-WPGNPLRNSA-N. The full InChI is InChI=1S/C58H110O13Si3/c1-23-73(24-2,25-3)71-56(19)33-48(67-58(37-56)32-44(59)27-45(66-58)31-52(61)69-54(13,14)15)26-41(10)42(11)53(62)43(12)51(60)30-46-28-47(63-20)34-57(65-46)35-49(70-72(21,22)55(16,17)18)29-50(68-57)36-64-74(38(4)5,39(6)7)40(8)9/h38-40,42-50,53,59,62H,10,23-37H2,1-9,11-22H3/t42-,43-,44+,45-,46+,47+,48+,49+,50-,53+,56+,57-,58-/m1/s1.

What are the key properties of tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?

tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 1099.76 g/mol, XLogP of 13.10, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S,4S,6S,8R,10S)-2-[(3R,4S,5S)-7-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-4-hydroxy-3,5-dimethyl-2-methylidene-6-oxoheptyl]-10-hydroxy-4-methyl-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 10796244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).