methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate

C43H76O13Si — CID 140746917

About methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate

methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate (PubChem CID 140746917) has the molecular formula C43H76O13Si and a molecular weight of 829.15 g/mol. Its IUPAC name is methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate
• PubChem CID: 140746917
• Molecular Formula: C43H76O13Si
• Molecular Weight: 829.15 g/mol
• Exact Mass: 828.51
• IUPAC Name: methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate
• SMILES: CCC(=O)O[C@@H](C[C@@H](C[C@H](O)/C(C)=C\[C@@H](CC)COCOCCOC)O[Si](C)(C)C(C)(C)C)C(C)(C)c1cccc(C[C@@H](OCOC)[C@H](OCOC)C(=O)OC)c1
• InChI: InChI=1S/C43H76O13Si/c1-15-32(27-52-30-51-21-20-47-9)22-31(3)36(44)25-35(56-57(13,14)42(4,5)6)26-38(55-39(45)16-2)43(7,8)34-19-17-18-33(23-34)24-37(53-28-48-10)40(41(46)50-12)54-29-49-11/h17-19,22-23,32,35-38,40,44H,15-16,20-21,24-30H2,1-14H3/b31-22-/t32-,35-,36+,37-,38+,40+/m1/s1
• InChIKey: XIGGBSRRLCTQTE-YMAFZTORSA-N
• XLogP: 7.12
• TPSA: 146.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.15
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate?

The IUPAC name of methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate (CID 140746917) is methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate.

What is the SMILES notation for methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate?

The canonical SMILES for methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate is CCC(=O)O[C@@H](C[C@@H](C[C@H](O)/C(C)=C\[C@@H](CC)COCOCCOC)O[Si](C)(C)C(C)(C)C)C(C)(C)c1cccc(C[C@@H](OCOC)[C@H](OCOC)C(=O)OC)c1.

What is the InChIKey of methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate?

The InChIKey is XIGGBSRRLCTQTE-YMAFZTORSA-N. The full InChI is InChI=1S/C43H76O13Si/c1-15-32(27-52-30-51-21-20-47-9)22-31(3)36(44)25-35(56-57(13,14)42(4,5)6)26-38(55-39(45)16-2)43(7,8)34-19-17-18-33(23-34)24-37(53-28-48-10)40(41(46)50-12)54-29-49-11/h17-19,22-23,32,35-38,40,44H,15-16,20-21,24-30H2,1-14H3/b31-22-/t32-,35-,36+,37-,38+,40+/m1/s1.

What are the key properties of methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate?

methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate has a molecular weight of 829.15 g/mol, XLogP of 7.12, 30 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-4-[3-[(Z,3S,5R,7S,10R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10-(2-methoxyethoxymethoxymethyl)-2,8-dimethyl-3-propanoyloxydodec-8-en-2-yl]phenyl]-2,3-bis(methoxymethoxy)butanoate is sourced from PubChem (CID 140746917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).