methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate

C41H74O9Si2 — CID 131749856

About methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate

methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate (PubChem CID 131749856) has the molecular formula C41H74O9Si2 and a molecular weight of 767.21 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate
• PubChem CID: 131749856
• Molecular Formula: C41H74O9Si2
• Molecular Weight: 767.21 g/mol
• Exact Mass: 766.49
• IUPAC Name: methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate
• SMILES: C=C1C[C@H](CCC=O)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CC(=O)OC)O1
• InChI: InChI=1S/C41H74O9Si2/c1-27-21-31(18-19-34-28(2)22-30(47-34)17-16-20-42)48-35(29(27)3)25-36-33(24-38(43)44-10)39(45-11)37(49-36)23-32(50-52(14,15)41(7,8)9)26-46-51(12,13)40(4,5)6/h20,27,30-37,39H,2-3,16-19,21-26H2,1,4-15H3/t27-,30+,31+,32+,33+,34+,35-,36+,37-,39-/m1/s1
• InChIKey: ILGDLZLPOXTOBV-JBPVZOBISA-N
• XLogP: 8.96
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.21
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?

The IUPAC name of methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate (CID 131749856) is methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate.

What is the SMILES notation for methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate is C=C1C[C@H](CCC=O)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2CC(=O)OC)O1.

What is the InChIKey of methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?

The InChIKey is ILGDLZLPOXTOBV-JBPVZOBISA-N. The full InChI is InChI=1S/C41H74O9Si2/c1-27-21-31(18-19-34-28(2)22-30(47-34)17-16-20-42)48-35(29(27)3)25-36-33(24-38(43)44-10)39(45-11)37(49-36)23-32(50-52(14,15)41(7,8)9)26-46-51(12,13)40(4,5)6/h20,27,30-37,39H,2-3,16-19,21-26H2,1,4-15H3/t27-,30+,31+,32+,33+,34+,35-,36+,37-,39-/m1/s1.

What are the key properties of methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?

methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate has a molecular weight of 767.21 g/mol, XLogP of 8.96, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-oxopropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate is sourced from PubChem (CID 131749856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).