methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate

C46H80O8Si2 — CID 10795524

About methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate

methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate (PubChem CID 10795524) has the molecular formula C46H80O8Si2 and a molecular weight of 817.31 g/mol. Its IUPAC name is methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate.

Molecular Properties

• Compound Name: methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
• PubChem CID: 10795524
• Molecular Formula: C46H80O8Si2
• Molecular Weight: 817.31 g/mol
• Exact Mass: 816.54
• IUPAC Name: methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate
• SMILES: CCCC[C@]1([C@H](/C=C/C(C)=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)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@@H](C)/C=C/C(=O)OC)O2)O1
• InChI: InChI=1S/C46H80O8Si2/c1-18-19-29-45(40(53-56(16,17)44(9,10)11)26-22-35(3)33-42(48)50-13)31-32-46(54-45)30-28-37(5)38(51-46)24-20-34(2)21-25-39(36(4)23-27-41(47)49-12)52-55(14,15)43(6,7)8/h20-23,25-27,33,36-40H,18-19,24,28-32H2,1-17H3/b25-21+,26-22+,27-23+,34-20+,35-33+/t36-,37-,38+,39-,40-,45+,46-/m0/s1
• InChIKey: KTJPUHHZFOAUPK-IEMXMTGKSA-N
• XLogP: 11.95
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.31
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?

The IUPAC name of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate (CID 10795524) is methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate.

What is the SMILES notation for methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?

The canonical SMILES for methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate is CCCC[C@]1([C@H](/C=C/C(C)=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)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@@H](C)/C=C/C(=O)OC)O2)O1.

What is the InChIKey of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?

The InChIKey is KTJPUHHZFOAUPK-IEMXMTGKSA-N. The full InChI is InChI=1S/C46H80O8Si2/c1-18-19-29-45(40(53-56(16,17)44(9,10)11)26-22-35(3)33-42(48)50-13)31-32-46(54-45)30-28-37(5)38(51-46)24-20-34(2)21-25-39(36(4)23-27-41(47)49-12)52-55(14,15)43(6,7)8/h20-23,25-27,33,36-40H,18-19,24,28-32H2,1-17H3/b25-21+,26-22+,27-23+,34-20+,35-33+/t36-,37-,38+,39-,40-,45+,46-/m0/s1.

What are the key properties of methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate?

methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate has a molecular weight of 817.31 g/mol, XLogP of 11.95, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-methyl-6-oxohexa-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoate is sourced from PubChem (CID 10795524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).