(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

C43H82O4Si — CID 59456645

About (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (PubChem CID 59456645) has the molecular formula C43H82O4Si and a molecular weight of 691.21 g/mol. Its IUPAC name is (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 59456645
• Molecular Formula: C43H82O4Si
• Molecular Weight: 691.21 g/mol
• Exact Mass: 690.60
• IUPAC Name: (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@H](C)[C@@H]1CC[C@H]([C@@H](CCCCCCCCCC[C@@H](C)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C43H82O4Si/c1-10-11-12-13-14-15-16-20-23-26-29-36(3)39-31-32-40(46-39)41(47-48(8,9)43(5,6)7)30-27-24-21-18-17-19-22-25-28-35(2)33-38-34-37(4)45-42(38)44/h34-37,39-41H,10-33H2,1-9H3/t35-,36+,37+,39+,40-,41-/m1/s1
• InChIKey: JFTLCUWPKQHGON-QFDIAUSXSA-N
• XLogP: 13.67
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.21
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one (CID 59456645) is (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H](C)[C@@H]1CC[C@H]([C@@H](CCCCCCCCCC[C@@H](C)CC2=C[C@H](C)OC2=O)O[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

The InChIKey is JFTLCUWPKQHGON-QFDIAUSXSA-N. The full InChI is InChI=1S/C43H82O4Si/c1-10-11-12-13-14-15-16-20-23-26-29-36(3)39-31-32-40(46-39)41(47-48(8,9)43(5,6)7)30-27-24-21-18-17-19-22-25-28-35(2)33-38-34-37(4)45-42(38)44/h34-37,39-41H,10-33H2,1-9H3/t35-,36+,37+,39+,40-,41-/m1/s1.

What are the key properties of (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 691.21 g/mol, XLogP of 13.67, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2R,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyl-13-[(2R,5S)-5-[(2S)-tetradecan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 59456645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).