[6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate

C44H76O7Si — CID 70410567

About [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate

[6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate (PubChem CID 70410567) has the molecular formula C44H76O7Si and a molecular weight of 745.17 g/mol. Its IUPAC name is [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate.

Molecular Properties

• Compound Name: [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate
• PubChem CID: 70410567
• Molecular Formula: C44H76O7Si
• Molecular Weight: 745.17 g/mol
• Exact Mass: 744.54
• IUPAC Name: [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate
• SMILES: CC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2C=C(C(CCCCOC(C)=O)CO[Si](C)(C)C(C)(C)C)CC21)OC1CCCCO1
• InChI: InChI=1S/C44H76O7Si/c1-10-18-38(50-41-22-12-15-25-47-41)28-34(21-17-19-32(2)3)43-39-29-36(27-37(39)30-40(43)51-42-23-13-16-26-48-42)35(20-11-14-24-46-33(4)45)31-49-52(8,9)44(5,6)7/h10,18-19,27,34-35,37-43H,11-17,20-26,28-31H2,1-9H3
• InChIKey: IFILEBGRVBKULP-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.17
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate?

The IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate (CID 70410567) is [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate.

What is the SMILES notation for [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate?

The canonical SMILES for [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate is CC=CC(CC(CCC=C(C)C)C1C(OC2CCCCO2)CC2C=C(C(CCCCOC(C)=O)CO[Si](C)(C)C(C)(C)C)CC21)OC1CCCCO1.

What is the InChIKey of [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate?

The InChIKey is IFILEBGRVBKULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76O7Si/c1-10-18-38(50-41-22-12-15-25-47-41)28-34(21-17-19-32(2)3)43-39-29-36(27-37(39)30-40(43)51-42-23-13-16-26-48-42)35(20-11-14-24-46-33(4)45)31-49-52(8,9)44(5,6)7/h10,18-19,27,34-35,37-43H,11-17,20-26,28-31H2,1-9H3.

What are the key properties of [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate?

[6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate has a molecular weight of 745.17 g/mol, XLogP of 11.09, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[tert-butyl(dimethyl)silyl]oxy-5-[6-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate is sourced from PubChem (CID 70410567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).