(4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid

C42H66O11Si — CID 90697713

About (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid

(4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid (PubChem CID 90697713) has the molecular formula C42H66O11Si and a molecular weight of 775.07 g/mol. Its IUPAC name is (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid.

Molecular Properties

• Compound Name: (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid
• PubChem CID: 90697713
• Molecular Formula: C42H66O11Si
• Molecular Weight: 775.07 g/mol
• Exact Mass: 774.44
• IUPAC Name: (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid
• SMILES: CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)O)O2)O[C@H]1C=CC(C)=CC(=O)O
• InChI: InChI=1S/C42H66O11Si/c1-11-12-24-41(52-39(49)22-21-37(45)46)26-27-42(51-35(41)19-15-30(3)28-38(47)48)25-23-32(5)33(50-42)17-13-29(2)14-18-34(31(4)16-20-36(43)44)53-54(9,10)40(6,7)8/h13-16,18-20,28,31-35H,11-12,17,21-27H2,1-10H3,(H,43,44)(H,45,46)(H,47,48)/t31-,32-,33+,34-,35-,41+,42-/m0/s1
• InChIKey: KVWVWZNHFKONQL-OVJWVLDPSA-N
• XLogP: 9.16
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.07
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	3
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 (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid?

The IUPAC name of (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid (CID 90697713) is (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid.

What is the SMILES notation for (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid?

The canonical SMILES for (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid is CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](CC=C(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)O)O2)O[C@H]1C=CC(C)=CC(=O)O.

What is the InChIKey of (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid?

The InChIKey is KVWVWZNHFKONQL-OVJWVLDPSA-N. The full InChI is InChI=1S/C42H66O11Si/c1-11-12-24-41(52-39(49)22-21-37(45)46)26-27-42(51-35(41)19-15-30(3)28-38(47)48)25-23-32(5)33(50-42)17-13-29(2)14-18-34(31(4)16-20-36(43)44)53-54(9,10)40(6,7)8/h13-16,18-20,28,31-35H,11-12,17,21-27H2,1-10H3,(H,43,44)(H,45,46)(H,47,48)/t31-,32-,33+,34-,35-,41+,42-/m0/s1.

What are the key properties of (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid?

(4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid has a molecular weight of 775.07 g/mol, XLogP of 9.16, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyldeca-2,6,8-trienoic acid is sourced from PubChem (CID 90697713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).