3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

C50H86O8Si2 — CID 140830865

About 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 140830865) has the molecular formula C50H86O8Si2 and a molecular weight of 871.40 g/mol. Its IUPAC name is 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
• PubChem CID: 140830865
• Molecular Formula: C50H86O8Si2
• Molecular Weight: 871.40 g/mol
• Exact Mass: 870.59
• IUPAC Name: 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
• SMILES: C=C1C(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]2Cc2ccccc2)OC(CC[C@@H]2OC(CCCOC(=O)C(C)(C)C)CC2=C)C[C@H]1C
• InChI: InChI=1S/C50H86O8Si2/c1-34-28-39(25-26-42-35(2)29-38(55-42)24-21-27-53-47(51)48(4,5)6)56-43(36(34)3)32-44-41(30-37-22-19-18-20-23-37)46(52-13)45(57-44)31-40(58-60(16,17)50(10,11)12)33-54-59(14,15)49(7,8)9/h18-20,22-23,34,38-46H,2-3,21,24-33H2,1,4-17H3/t34-,38?,39?,40+,41+,42+,43?,44+,45-,46-/m1/s1
• InChIKey: JGUQSLNAENHADE-HLGWILMHSA-N
• XLogP: 12.03
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.40
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 140830865) is 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C(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]2Cc2ccccc2)OC(CC[C@@H]2OC(CCCOC(=O)C(C)(C)C)CC2=C)C[C@H]1C.

What is the InChIKey of 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The InChIKey is JGUQSLNAENHADE-HLGWILMHSA-N. The full InChI is InChI=1S/C50H86O8Si2/c1-34-28-39(25-26-42-35(2)29-38(55-42)24-21-27-53-47(51)48(4,5)6)56-43(36(34)3)32-44-41(30-37-22-19-18-20-23-37)46(52-13)45(57-44)31-40(58-60(16,17)50(10,11)12)33-54-59(14,15)49(7,8)9/h18-20,22-23,34,38-46H,2-3,21,24-33H2,1,4-17H3/t34-,38?,39?,40+,41+,42+,43?,44+,45-,46-/m1/s1.

What are the key properties of 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 871.40 g/mol, XLogP of 12.03, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 140830865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).