(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide

C36H52O11 — CID 159974274

About (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide

(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide (PubChem CID 159974274) has the molecular formula C36H52O11 and a molecular weight of 660.80 g/mol. Its IUPAC name is (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide.

Molecular Properties

• Compound Name: (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide
• PubChem CID: 159974274
• Molecular Formula: C36H52O11
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.35
• IUPAC Name: (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide
• SMILES: C=C(C)/C=C/[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)CC[C@@]1(CCCC)OC(=O)CCC(=O)O.O=C=O
• InChI: InChI=1S/C35H52O9.CO2/c1-7-8-20-34(44-33(41)18-17-32(39)40)22-23-35(43-30(34)15-9-24(2)3)21-19-27(6)29(42-35)14-11-25(4)10-13-28(36)26(5)12-16-31(37)38;2-1-3/h9-13,15-16,26-30,36H,2,7-8,14,17-23H2,1,3-6H3,(H,37,38)(H,39,40);/b13-10+,15-9+,16-12+,25-11+;/t26-,27-,28-,29+,30-,34+,35-;/m0./s1
• InChIKey: OEYIOSDWVHFHSI-GPYRRCDPSA-N
• XLogP: 6.09
• TPSA: 173.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide?

The IUPAC name of (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide (CID 159974274) is (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide.

What is the SMILES notation for (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide?

The canonical SMILES for (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide is C=C(C)/C=C/[C@@H]1O[C@@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)CC[C@@]1(CCCC)OC(=O)CCC(=O)O.O=C=O.

What is the InChIKey of (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide?

The InChIKey is OEYIOSDWVHFHSI-GPYRRCDPSA-N. The full InChI is InChI=1S/C35H52O9.CO2/c1-7-8-20-34(44-33(41)18-17-32(39)40)22-23-35(43-30(34)15-9-24(2)3)21-19-27(6)29(42-35)14-11-25(4)10-13-28(36)26(5)12-16-31(37)38;2-1-3/h9-13,15-16,26-30,36H,2,7-8,14,17-23H2,1,3-6H3,(H,37,38)(H,39,40);/b13-10+,15-9+,16-12+,25-11+;/t26-,27-,28-,29+,30-,34+,35-;/m0./s1.

What are the key properties of (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide?

(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide has a molecular weight of 660.80 g/mol, XLogP of 6.09, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-3-(3-carboxypropanoyloxy)-9-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid;carbon dioxide is sourced from PubChem (CID 159974274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).