(4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one

C28H51IO4Si2 — CID 134949103

About (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one

(4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one (PubChem CID 134949103) has the molecular formula C28H51IO4Si2 and a molecular weight of 634.79 g/mol. Its IUPAC name is (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one.

Molecular Properties

• Compound Name: (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one
• PubChem CID: 134949103
• Molecular Formula: C28H51IO4Si2
• Molecular Weight: 634.79 g/mol
• Exact Mass: 634.24
• IUPAC Name: (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one
• SMILES: CC[C@@H]1OC(=O)C[C@](C/C=C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\I)(O[Si](C)(C)C)[C@H]1C
• InChI: InChI=1S/C28H51IO4Si2/c1-13-24-23(4)28(20-25(30)31-24,33-34(8,9)10)18-15-14-16-21(2)26(22(3)17-19-29)32-35(11,12)27(5,6)7/h14-17,19,22-24,26H,13,18,20H2,1-12H3/b15-14+,19-17-,21-16+/t22-,23-,24-,26+,28-/m0/s1
• InChIKey: UGUDILLTSCFHME-NNURSYKZSA-N
• XLogP: 8.81
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.79
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one?

The IUPAC name of (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one (CID 134949103) is (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one.

What is the SMILES notation for (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one?

The canonical SMILES for (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one is CC[C@@H]1OC(=O)C[C@](C/C=C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\I)(O[Si](C)(C)C)[C@H]1C.

What is the InChIKey of (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one?

The InChIKey is UGUDILLTSCFHME-NNURSYKZSA-N. The full InChI is InChI=1S/C28H51IO4Si2/c1-13-24-23(4)28(20-25(30)31-24,33-34(8,9)10)18-15-14-16-21(2)26(22(3)17-19-29)32-35(11,12)27(5,6)7/h14-17,19,22-24,26H,13,18,20H2,1-12H3/b15-14+,19-17-,21-16+/t22-,23-,24-,26+,28-/m0/s1.

What are the key properties of (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one?

(4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one has a molecular weight of 634.79 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6S)-4-[(2E,4E,6S,7S,8Z)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5,7-dimethylnona-2,4,8-trienyl]-6-ethyl-5-methyl-4-trimethylsilyloxyoxan-2-one is sourced from PubChem (CID 134949103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).