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

C32H52O9Si — CID 134961186

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

[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate (PubChem CID 134961186) has the molecular formula C32H52O9Si and a molecular weight of 608.84 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate
• PubChem CID: 134961186
• Molecular Formula: C32H52O9Si
• Molecular Weight: 608.84 g/mol
• Exact Mass: 608.34
• IUPAC Name: [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate
• SMILES: CCCCCC#CC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[C@@]1(O)C(C)(C)/C=C/C=O
• InChI: InChI=1S/C32H52O9Si/c1-11-12-13-14-15-17-27(35)39-29-24(21-28(36)38-8)20-25(40-32(29,37)31(6,7)18-16-19-33)22-26(34)23(2)41-42(9,10)30(3,4)5/h16,18-19,21,23,25-26,29,34,37H,11-14,20,22H2,1-10H3/b18-16+,24-21+/t23-,25+,26-,29+,32-/m1/s1
• InChIKey: WNMKXYJFVIYUCF-HFPGVVBISA-N
• XLogP: 5.00
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.84
LogP ≤ 5	5.00
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate (CID 134961186) is [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate.

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

The canonical SMILES for [(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate is CCCCCC#CC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)[C@@H](C)O[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-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate?

The InChIKey is WNMKXYJFVIYUCF-HFPGVVBISA-N. The full InChI is InChI=1S/C32H52O9Si/c1-11-12-13-14-15-17-27(35)39-29-24(21-28(36)38-8)20-25(40-32(29,37)31(6,7)18-16-19-33)22-26(34)23(2)41-42(9,10)30(3,4)5/h16,18-19,21,23,25-26,29,34,37H,11-14,20,22H2,1-10H3/b18-16+,24-21+/t23-,25+,26-,29+,32-/m1/s1.

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

[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate has a molecular weight of 608.84 g/mol, XLogP of 5.00, 13 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-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] oct-2-ynoate is sourced from PubChem (CID 134961186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).