2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate

C46H84O7Si2 — CID 11072835

About 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate

2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate (PubChem CID 11072835) has the molecular formula C46H84O7Si2 and a molecular weight of 805.34 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
• PubChem CID: 11072835
• Molecular Formula: C46H84O7Si2
• Molecular Weight: 805.34 g/mol
• Exact Mass: 804.58
• IUPAC Name: 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate
• SMILES: CCCC[C@]1([C@@H]2COC(CC)(CC)O2)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C)O2)O1
• InChI: InChI=1S/C46H84O7Si2/c1-16-19-27-44(42-33-49-45(17-2,18-3)51-42)29-30-46(53-44)28-26-39(12)40(50-46)23-20-37(10)21-24-41(52-55(34(4)5,35(6)7)36(8)9)38(11)22-25-43(47)48-31-32-54(13,14)15/h20-22,24-25,34-36,38-42H,16-19,23,26-33H2,1-15H3/b24-21+,25-22+,37-20+/t38-,39-,40+,41-,42-,44+,46-/m0/s1
• InChIKey: AAUFAAGFERHPLP-YEXSPUTQSA-N
• XLogP: 12.70
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.34
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate?

The IUPAC name of 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate (CID 11072835) is 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate.

What is the SMILES notation for 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate?

The canonical SMILES for 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate is CCCC[C@]1([C@@H]2COC(CC)(CC)O2)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C(=O)OCC[Si](C)(C)C)O2)O1.

What is the InChIKey of 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate?

The InChIKey is AAUFAAGFERHPLP-YEXSPUTQSA-N. The full InChI is InChI=1S/C46H84O7Si2/c1-16-19-27-44(42-33-49-45(17-2,18-3)51-42)29-30-46(53-44)28-26-39(12)40(50-46)23-20-37(10)21-24-41(52-55(34(4)5,35(6)7)36(8)9)38(11)22-25-43(47)48-31-32-54(13,14)15/h20-22,24-25,34-36,38-42H,16-19,23,26-33H2,1-15H3/b24-21+,25-22+,37-20+/t38-,39-,40+,41-,42-,44+,46-/m0/s1.

What are the key properties of 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate?

2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate has a molecular weight of 805.34 g/mol, XLogP of 12.70, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-4,8-dimethyl-5-tri(propan-2-yl)silyloxydeca-2,6,8-trienoate is sourced from PubChem (CID 11072835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).