[(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate

C24H43IO5Si — CID 123869885

About [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate

[(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate (PubChem CID 123869885) has the molecular formula C24H43IO5Si and a molecular weight of 566.59 g/mol. Its IUPAC name is [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate.

Molecular Properties

• Compound Name: [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate
• PubChem CID: 123869885
• Molecular Formula: C24H43IO5Si
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.19
• IUPAC Name: [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate
• SMILES: C=C[C@H](C)[C@H](OC(=O)C[C@@H](CC[C@@](C)(O)[C@@H](O)C=C)O[Si](C)(C)C(C)(C)C)C(C)=CI
• InChI: InChI=1S/C24H43IO5Si/c1-11-17(3)22(18(4)16-25)29-21(27)15-19(30-31(9,10)23(5,6)7)13-14-24(8,28)20(26)12-2/h11-12,16-17,19-20,22,26,28H,1-2,13-15H2,3-10H3/t17-,19+,20-,22-,24+/m0/s1
• InChIKey: LOVYILMKYDBQTD-KIWDQJJVSA-N
• XLogP: 5.92
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate?

The IUPAC name of [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate (CID 123869885) is [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate.

What is the SMILES notation for [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate?

The canonical SMILES for [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate is C=C[C@H](C)[C@H](OC(=O)C[C@@H](CC[C@@](C)(O)[C@@H](O)C=C)O[Si](C)(C)C(C)(C)C)C(C)=CI.

What is the InChIKey of [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate?

The InChIKey is LOVYILMKYDBQTD-KIWDQJJVSA-N. The full InChI is InChI=1S/C24H43IO5Si/c1-11-17(3)22(18(4)16-25)29-21(27)15-19(30-31(9,10)23(5,6)7)13-14-24(8,28)20(26)12-2/h11-12,16-17,19-20,22,26,28H,1-2,13-15H2,3-10H3/t17-,19+,20-,22-,24+/m0/s1.

What are the key properties of [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate?

[(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate has a molecular weight of 566.59 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R,6R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-6,7-dihydroxy-6-methylnon-8-enoate is sourced from PubChem (CID 123869885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).