(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid

C44H70O11Si — CID 58685891

About (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 58685891) has the molecular formula C44H70O11Si and a molecular weight of 803.12 g/mol. Its IUPAC name is (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
• PubChem CID: 58685891
• Molecular Formula: C44H70O11Si
• Molecular Weight: 803.12 g/mol
• Exact Mass: 802.47
• IUPAC Name: (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid
• SMILES: CCCC[C@@]1(OC(=O)CCC(=O)OC)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)O[C@H]1/C=C/C(C)=C/C(=O)O
• InChI: InChI=1S/C44H70O11Si/c1-13-14-26-43(54-41(49)24-23-40(48)51-10)28-29-44(53-37(43)21-17-32(3)30-38(45)46)27-25-34(5)35(52-44)19-15-31(2)16-20-36(33(4)18-22-39(47)50-9)55-56(11,12)42(6,7)8/h15-18,20-22,30,33-37H,13-14,19,23-29H2,1-12H3,(H,45,46)/b20-16+,21-17+,22-18+,31-15+,32-30+/t33-,34-,35+,36-,37-,43+,44-/m0/s1
• InChIKey: MGFOPMWLIFQEAC-JCQRZWPZSA-N
• XLogP: 9.34
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.12
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?

The IUPAC name of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid (CID 58685891) is (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid is CCCC[C@@]1(OC(=O)CCC(=O)OC)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)O[C@H]1/C=C/C(C)=C/C(=O)O.

What is the InChIKey of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?

The InChIKey is MGFOPMWLIFQEAC-JCQRZWPZSA-N. The full InChI is InChI=1S/C44H70O11Si/c1-13-14-26-43(54-41(49)24-23-40(48)51-10)28-29-44(53-37(43)21-17-32(3)30-38(45)46)27-25-34(5)35(52-44)19-15-31(2)16-20-36(33(4)18-22-39(47)50-9)55-56(11,12)42(6,7)8/h15-18,20-22,30,33-37H,13-14,19,23-29H2,1-12H3,(H,45,46)/b20-16+,21-17+,22-18+,31-15+,32-30+/t33-,34-,35+,36-,37-,43+,44-/m0/s1.

What are the key properties of (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid?

(2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 803.12 g/mol, XLogP of 9.34, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-[(2S,3R,6S,8R,9S)-3-butyl-8-[(2E,4E,6S,7S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-3,7-dimethyl-10-oxodeca-2,4,8-trienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 58685891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).