(2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one

C45H80O9Si — CID 101400844

About (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one (PubChem CID 101400844) has the molecular formula C45H80O9Si and a molecular weight of 793.21 g/mol. Its IUPAC name is (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one
• PubChem CID: 101400844
• Molecular Formula: C45H80O9Si
• Molecular Weight: 793.21 g/mol
• Exact Mass: 792.56
• IUPAC Name: (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCC/C=C/[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](/C=C/CCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)OCOC)O2)O1
• InChI: InChI=1S/C45H80O9Si/c1-10-11-12-13-19-22-25-38(49-33-47-6)40-27-29-42(52-40)43-30-28-41(53-43)39(50-34-48-7)26-23-20-17-15-14-16-18-21-24-37(54-55(8,9)45(3,4)5)32-36-31-35(2)51-44(36)46/h22-23,25-26,31,35,37-43H,10-21,24,27-30,32-34H2,1-9H3/b25-22+,26-23+/t35-,37+,38+,39+,40+,41+,42+,43+/m0/s1
• InChIKey: MIXWDBHQGHCWMK-VURZEXIKSA-N
• XLogP: 10.92
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.21
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one (CID 101400844) is (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one is CCCCCC/C=C/[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](/C=C/CCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)OCOC)O2)O1.

What is the InChIKey of (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one?

The InChIKey is MIXWDBHQGHCWMK-VURZEXIKSA-N. The full InChI is InChI=1S/C45H80O9Si/c1-10-11-12-13-19-22-25-38(49-33-47-6)40-27-29-42(52-40)43-30-28-41(53-43)39(50-34-48-7)26-23-20-17-15-14-16-18-21-24-37(54-55(8,9)45(3,4)5)32-36-31-35(2)51-44(36)46/h22-23,25-26,31,35,37-43H,10-21,24,27-30,32-34H2,1-9H3/b25-22+,26-23+/t35-,37+,38+,39+,40+,41+,42+,43+/m0/s1.

What are the key properties of (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 793.21 g/mol, XLogP of 10.92, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(E,2R,13R)-2-[tert-butyl(dimethyl)silyl]oxy-13-(methoxymethoxy)-13-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)non-2-enyl]oxolan-2-yl]oxolan-2-yl]tridec-11-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 101400844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).