[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate

C39H61IO6Si — CID 71723183

About [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate

[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate (PubChem CID 71723183) has the molecular formula C39H61IO6Si and a molecular weight of 780.90 g/mol. Its IUPAC name is [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate.

Molecular Properties

• Compound Name: [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate
• PubChem CID: 71723183
• Molecular Formula: C39H61IO6Si
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.33
• IUPAC Name: [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate
• SMILES: CC#C/C=C(\C)[C@H](C[C@H](OC(=O)/C=C/C[C@H]1CC(=O)O[C@@H]([C@H](C)C#CC)C1)[C@H](C)[C@@H](OC)/C(C)=C/I)O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C39H61IO6Si/c1-14-16-19-30(10)35(46-47(26(3)4,27(5)6)28(7)8)24-36(32(12)39(43-13)31(11)25-40)45-37(41)21-17-20-33-22-34(29(9)18-15-2)44-38(42)23-33/h17,19,21,25-29,32-36,39H,20,22-24H2,1-13H3/b21-17+,30-19+,31-25+/t29-,32+,33-,34-,35+,36+,39+/m1/s1
• InChIKey: FSRYJQZKUWXIRH-NXTYWYMBSA-N
• XLogP: 9.74
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.90
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate?

The IUPAC name of [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate (CID 71723183) is [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate.

What is the SMILES notation for [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate?

The canonical SMILES for [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate is CC#C/C=C(\C)[C@H](C[C@H](OC(=O)/C=C/C[C@H]1CC(=O)O[C@@H]([C@H](C)C#CC)C1)[C@H](C)[C@@H](OC)/C(C)=C/I)O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate?

The InChIKey is FSRYJQZKUWXIRH-NXTYWYMBSA-N. The full InChI is InChI=1S/C39H61IO6Si/c1-14-16-19-30(10)35(46-47(26(3)4,27(5)6)28(7)8)24-36(32(12)39(43-13)31(11)25-40)45-37(41)21-17-20-33-22-34(29(9)18-15-2)44-38(42)23-33/h17,19,21,25-29,32-36,39H,20,22-24H2,1-13H3/b21-17+,30-19+,31-25+/t29-,32+,33-,34-,35+,36+,39+/m1/s1.

What are the key properties of [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate?

[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate has a molecular weight of 780.90 g/mol, XLogP of 9.74, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] (E)-4-[(4R,6R)-2-oxo-6-[(2R)-pent-3-yn-2-yl]oxan-4-yl]but-2-enoate is sourced from PubChem (CID 71723183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).