(2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol

C23H42O3Si — CID 46180292

About (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol

(2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol (PubChem CID 46180292) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol.

Molecular Properties

• Compound Name: (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol
• PubChem CID: 46180292
• Molecular Formula: C23H42O3Si
• Molecular Weight: 394.67 g/mol
• Exact Mass: 394.29
• IUPAC Name: (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol
• SMILES: CC(=C/[C@H](C)[C@H](O)/C=C(\C)CCO[Si](C)(C)C(C)(C)C)/C=C(C)\C=C\CO
• InChI: InChI=1S/C23H42O3Si/c1-18(11-10-13-24)15-20(3)16-21(4)22(25)17-19(2)12-14-26-27(8,9)23(5,6)7/h10-11,15-17,21-22,24-25H,12-14H2,1-9H3/b11-10+,18-15-,19-17+,20-16-/t21-,22+/m0/s1
• InChIKey: FHJJFTMEWSMEHK-RXTZCRRRSA-N
• XLogP: 5.78
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol?

The IUPAC name of (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol (CID 46180292) is (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol.

What is the SMILES notation for (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol?

The canonical SMILES for (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol is CC(=C/[C@H](C)[C@H](O)/C=C(\C)CCO[Si](C)(C)C(C)(C)C)/C=C(C)\C=C\CO.

What is the InChIKey of (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol?

The InChIKey is FHJJFTMEWSMEHK-RXTZCRRRSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-18(11-10-13-24)15-20(3)16-21(4)22(25)17-19(2)12-14-26-27(8,9)23(5,6)7/h10-11,15-17,21-22,24-25H,12-14H2,1-9H3/b11-10+,18-15-,19-17+,20-16-/t21-,22+/m0/s1.

What are the key properties of (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol?

(2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol has a molecular weight of 394.67 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z,6Z,8S,9S,10E)-13-[tert-butyl(dimethyl)silyl]oxy-4,6,8,11-tetramethyltrideca-2,4,6,10-tetraene-1,9-diol is sourced from PubChem (CID 46180292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).