[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

C31H54O9Si — CID 57327162

About [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (PubChem CID 57327162) has the molecular formula C31H54O9Si and a molecular weight of 598.85 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
• PubChem CID: 57327162
• Molecular Formula: C31H54O9Si
• Molecular Weight: 598.85 g/mol
• Exact Mass: 598.35
• IUPAC Name: [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)O[C@@]1(O)C(C)(C)/C=C/C=O
• InChI: InChI=1S/C31H54O9Si/c1-10-11-12-13-14-16-26(34)39-28-23(20-27(35)37-7)19-25(40-31(28,36)30(5,6)17-15-18-32)21-24(33)22-38-41(8,9)29(2,3)4/h15,17-18,20,24-25,28,33,36H,10-14,16,19,21-22H2,1-9H3/b17-15+,23-20+/t24-,25-,28-,31+/m0/s1
• InChIKey: CURAVHLLYHUBGG-RQPPNRQDSA-N
• XLogP: 5.39
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.85
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?

The IUPAC name of [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (CID 57327162) is [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.

What is the SMILES notation for [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?

The canonical SMILES for [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@H](O)CO[Si](C)(C)C(C)(C)C)O[C@@]1(O)C(C)(C)/C=C/C=O.

What is the InChIKey of [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?

The InChIKey is CURAVHLLYHUBGG-RQPPNRQDSA-N. The full InChI is InChI=1S/C31H54O9Si/c1-10-11-12-13-14-16-26(34)39-28-23(20-27(35)37-7)19-25(40-31(28,36)30(5,6)17-15-18-32)21-24(33)22-38-41(8,9)29(2,3)4/h15,17-18,20,24-25,28,33,36H,10-14,16,19,21-22H2,1-9H3/b17-15+,23-20+/t24-,25-,28-,31+/m0/s1.

What are the key properties of [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?

[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate has a molecular weight of 598.85 g/mol, XLogP of 5.39, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is sourced from PubChem (CID 57327162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).