6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one

C36H64O7Si2 — CID 10394651

About 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one

6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one (PubChem CID 10394651) has the molecular formula C36H64O7Si2 and a molecular weight of 665.07 g/mol. Its IUPAC name is 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one.

Molecular Properties

• Compound Name: 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one
• PubChem CID: 10394651
• Molecular Formula: C36H64O7Si2
• Molecular Weight: 665.07 g/mol
• Exact Mass: 664.42
• IUPAC Name: 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one
• SMILES: C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(O)Cc1cc(OC2CCCCO2)cc(=O)o1
• InChI: InChI=1S/C36H64O7Si2/c1-15-25(2)34(43-45(13,14)36(8,9)10)26(3)19-20-31(42-44(11,12)35(5,6)7)27(4)30(37)23-28-22-29(24-32(38)40-28)41-33-18-16-17-21-39-33/h15,19-20,22,24,26-27,30-31,33-34,37H,16-18,21,23H2,1-14H3/b20-19+,25-15+/t26-,27-,30?,31+,33?,34+/m0/s1
• InChIKey: FSVZJRIKARBWHG-AHAMYGCJSA-N
• XLogP: 9.02
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.07
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one?

The IUPAC name of 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one (CID 10394651) is 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one.

What is the SMILES notation for 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one?

The canonical SMILES for 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one is C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(O)Cc1cc(OC2CCCCO2)cc(=O)o1.

What is the InChIKey of 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one?

The InChIKey is FSVZJRIKARBWHG-AHAMYGCJSA-N. The full InChI is InChI=1S/C36H64O7Si2/c1-15-25(2)34(43-45(13,14)36(8,9)10)26(3)19-20-31(42-44(11,12)35(5,6)7)27(4)30(37)23-28-22-29(24-32(38)40-28)41-33-18-16-17-21-39-33/h15,19-20,22,24,26-27,30-31,33-34,37H,16-18,21,23H2,1-14H3/b20-19+,25-15+/t26-,27-,30?,31+,33?,34+/m0/s1.

What are the key properties of 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one?

6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one has a molecular weight of 665.07 g/mol, XLogP of 9.02, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4R,5E,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-3,7,9-trimethylundeca-5,9-dienyl]-4-(oxan-2-yloxy)pyran-2-one is sourced from PubChem (CID 10394651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).