methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate

C48H90O9Si3 — CID 175257942

About methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate

methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate (PubChem CID 175257942) has the molecular formula C48H90O9Si3 and a molecular weight of 895.50 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate
• PubChem CID: 175257942
• Molecular Formula: C48H90O9Si3
• Molecular Weight: 895.50 g/mol
• Exact Mass: 894.59
• IUPAC Name: methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate
• SMILES: C=CCC(O[Si](CC)(CC)CC)[C@@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]3CC(=O)OC)O2)O1
• InChI: InChI=1S/C48H90O9Si3/c1-20-24-40(57-60(21-2,22-3)23-4)43-28-34(6)39(54-43)26-25-36-27-33(5)35(7)41(53-36)31-42-38(30-45(49)50-14)46(51-15)44(55-42)29-37(56-59(18,19)48(11,12)13)32-52-58(16,17)47(8,9)10/h20,33,36-44,46H,1,6-7,21-32H2,2-5,8-19H3/t33-,36+,37?,38+,39+,40?,41-,42+,43+,44-,46-/m1/s1
• InChIKey: DNCFQCDCANKGLV-RETQTZEJSA-N
• XLogP: 11.95
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.50
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?

The IUPAC name of methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate (CID 175257942) is methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)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-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?

The canonical SMILES for methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate is C=CCC(O[Si](CC)(CC)CC)[C@@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]3CC(=O)OC)O2)O1.

What is the InChIKey of methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?

The InChIKey is DNCFQCDCANKGLV-RETQTZEJSA-N. The full InChI is InChI=1S/C48H90O9Si3/c1-20-24-40(57-60(21-2,22-3)23-4)43-28-34(6)39(54-43)26-25-36-27-33(5)35(7)41(53-36)31-42-38(30-45(49)50-14)46(51-15)44(55-42)29-37(56-59(18,19)48(11,12)13)32-52-58(16,17)47(8,9)10/h20,33,36-44,46H,1,6-7,21-32H2,2-5,8-19H3/t33-,36+,37?,38+,39+,40?,41-,42+,43+,44-,46-/m1/s1.

What are the key properties of methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?

methyl 2-[(2S,3S,4R,5R)-5-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate has a molecular weight of 895.50 g/mol, XLogP of 11.95, 23 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-[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-(1-triethylsilyloxybut-3-enyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate is sourced from PubChem (CID 175257942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).