(3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol

C27H56O5Si2 — CID 135019760

About (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol

(3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol (PubChem CID 135019760) has the molecular formula C27H56O5Si2 and a molecular weight of 516.91 g/mol. Its IUPAC name is (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol.

Molecular Properties

• Compound Name: (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol
• PubChem CID: 135019760
• Molecular Formula: C27H56O5Si2
• Molecular Weight: 516.91 g/mol
• Exact Mass: 516.37
• IUPAC Name: (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol
• SMILES: C=C[C@@H](OC)[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)[C@H](CCO)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H56O5Si2/c1-15-23(30-10)22(29)19-25(32-34(13,14)27(7,8)9)21(3)18-20(2)24(16-17-28)31-33(11,12)26(4,5)6/h15,18,21-25,28-29H,1,16-17,19H2,2-14H3/b20-18+/t21-,22+,23+,24-,25-/m0/s1
• InChIKey: HPWZBYUHQKCMRY-QZQFILEUSA-N
• XLogP: 6.68
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol?

The IUPAC name of (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol (CID 135019760) is (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol.

What is the SMILES notation for (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol?

The canonical SMILES for (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol is C=C[C@@H](OC)[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)[C@H](CCO)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol?

The InChIKey is HPWZBYUHQKCMRY-QZQFILEUSA-N. The full InChI is InChI=1S/C27H56O5Si2/c1-15-23(30-10)22(29)19-25(32-34(13,14)27(7,8)9)21(3)18-20(2)24(16-17-28)31-33(11,12)26(4,5)6/h15,18,21-25,28-29H,1,16-17,19H2,2-14H3/b20-18+/t21-,22+,23+,24-,25-/m0/s1.

What are the key properties of (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol?

(3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol has a molecular weight of 516.91 g/mol, XLogP of 6.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4E,6S,7S,9R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-10-methoxy-4,6-dimethyldodeca-4,11-diene-1,9-diol is sourced from PubChem (CID 135019760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).