[(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate

C23H42O4Si — CID 56595613

About [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate

[(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate (PubChem CID 56595613) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate.

Molecular Properties

• Compound Name: [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate
• PubChem CID: 56595613
• Molecular Formula: C23H42O4Si
• Molecular Weight: 410.67 g/mol
• Exact Mass: 410.29
• IUPAC Name: [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate
• SMILES: C=C(CCC(O[Si](C)(C)C(C)(C)C)C(=C)C)C(O)CC/C(C)=C/COC(C)=O
• InChI: InChI=1S/C23H42O4Si/c1-17(2)22(27-28(9,10)23(6,7)8)14-12-19(4)21(25)13-11-18(3)15-16-26-20(5)24/h15,21-22,25H,1,4,11-14,16H2,2-3,5-10H3/b18-15+
• InChIKey: SDVOVDOWWCHOLC-OBGWFSINSA-N
• XLogP: 5.94
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.67
LogP ≤ 5	5.94
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 [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate?

The IUPAC name of [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate (CID 56595613) is [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate.

What is the SMILES notation for [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate?

The canonical SMILES for [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate is C=C(CCC(O[Si](C)(C)C(C)(C)C)C(=C)C)C(O)CC/C(C)=C/COC(C)=O.

What is the InChIKey of [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate?

The InChIKey is SDVOVDOWWCHOLC-OBGWFSINSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-17(2)22(27-28(9,10)23(6,7)8)14-12-19(4)21(25)13-11-18(3)15-16-26-20(5)24/h15,21-22,25H,1,4,11-14,16H2,2-3,5-10H3/b18-15+.

What are the key properties of [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate?

[(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate has a molecular weight of 410.67 g/mol, XLogP of 5.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-10-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,11-dimethyl-7-methylidenedodeca-2,11-dienyl] acetate is sourced from PubChem (CID 56595613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).