[(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate

C27H50O4Si — CID 90871463

About [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate

[(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate (PubChem CID 90871463) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate.

Molecular Properties

• Compound Name: [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
• PubChem CID: 90871463
• Molecular Formula: C27H50O4Si
• Molecular Weight: 466.78 g/mol
• Exact Mass: 466.35
• IUPAC Name: [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
• SMILES: C=CCCCCC(=O)O[C@H](C(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC)C(C)C
• InChI: InChI=1S/C27H50O4Si/c1-13-15-16-17-18-24(28)30-25(20(3)4)21(5)19-22(6)26(23(14-2)29-10)31-32(11,12)27(7,8)9/h13-14,19-20,22-23,25-26H,1-2,15-18H2,3-12H3/t22-,23+,25+,26+/m1/s1
• InChIKey: AXOGIEKSWLJLAR-IWOFBJJHSA-N
• XLogP: 7.47
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.78
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate?

The IUPAC name of [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate (CID 90871463) is [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate.

What is the SMILES notation for [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate?

The canonical SMILES for [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate is C=CCCCCC(=O)O[C@H](C(C)=C[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)OC)C(C)C.

What is the InChIKey of [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate?

The InChIKey is AXOGIEKSWLJLAR-IWOFBJJHSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-13-15-16-17-18-24(28)30-25(20(3)4)21(5)19-22(6)26(23(14-2)29-10)31-32(11,12)27(7,8)9/h13-14,19-20,22-23,25-26H,1-2,15-18H2,3-12H3/t22-,23+,25+,26+/m1/s1.

What are the key properties of [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate?

[(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate has a molecular weight of 466.78 g/mol, XLogP of 7.47, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate is sourced from PubChem (CID 90871463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).