(2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol

C23H46O4Si2 — CID 71489545

About (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol

(2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol (PubChem CID 71489545) has the molecular formula C23H46O4Si2 and a molecular weight of 442.79 g/mol. Its IUPAC name is (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol.

Molecular Properties

• Compound Name: (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol
• PubChem CID: 71489545
• Molecular Formula: C23H46O4Si2
• Molecular Weight: 442.79 g/mol
• Exact Mass: 442.29
• IUPAC Name: (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol
• SMILES: C[C@H]([C@@H](O)/C=C\COC1CCCCO1)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H46O4Si2/c1-19(20(24)13-12-17-26-22-14-10-11-16-25-22)21(15-18-28(5,6)7)27-29(8,9)23(2,3)4/h12-13,15,18-22,24H,10-11,14,16-17H2,1-9H3/b13-12-,18-15+/t19-,20+,21-,22?/m1/s1
• InChIKey: LLOCUJVBVJENHG-ZOBMSFSMSA-N
• XLogP: 5.91
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.79
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol?

The IUPAC name of (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol (CID 71489545) is (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol.

What is the SMILES notation for (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol?

The canonical SMILES for (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol is C[C@H]([C@@H](O)/C=C\COC1CCCCO1)[C@@H](/C=C/[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol?

The InChIKey is LLOCUJVBVJENHG-ZOBMSFSMSA-N. The full InChI is InChI=1S/C23H46O4Si2/c1-19(20(24)13-12-17-26-22-14-10-11-16-25-22)21(15-18-28(5,6)7)27-29(8,9)23(2,3)4/h12-13,15,18-22,24H,10-11,14,16-17H2,1-9H3/b13-12-,18-15+/t19-,20+,21-,22?/m1/s1.

What are the key properties of (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol?

(2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol has a molecular weight of 442.79 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4S,5R,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(oxan-2-yloxy)-8-trimethylsilylocta-2,7-dien-4-ol is sourced from PubChem (CID 71489545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).