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

C36H52O11 — CID 125183522

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

(2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (PubChem CID 125183522) has the molecular formula C36H52O11 and a molecular weight of 660.80 g/mol. Its IUPAC name is (2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

Molecular Properties

• Compound Name: (2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
• PubChem CID: 125183522
• Molecular Formula: C36H52O11
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.35
• IUPAC Name: (2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-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](C/C=C(C)/C=C/[C@H](O)[C@H](C)/C=C\C(=O)O)O2)O[C@@H]1/C=C/C(C)=C\C(=O)O
• InChI: InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11-,24-9+,25-23-/t26-,27+,28+,29+,30-,35+,36+/m1/s1
• InChIKey: ZESGNAJSBDILTB-CHEBFCMKSA-N
• XLogP: 6.13
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (CID 125183522) is (2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

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

The canonical SMILES for (2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-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](C/C=C(C)/C=C/[C@H](O)[C@H](C)/C=C\C(=O)O)O2)O[C@@H]1/C=C/C(C)=C\C(=O)O.

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

The InChIKey is ZESGNAJSBDILTB-CHEBFCMKSA-N. The full InChI is InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11-,24-9+,25-23-/t26-,27+,28+,29+,30-,35+,36+/m1/s1.

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

(2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid has a molecular weight of 660.80 g/mol, XLogP of 6.13, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4R,5S,6E,8E)-10-[(2R,3S,6S,8S,9S)-3-butyl-2-[(1E,3Z)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is sourced from PubChem (CID 125183522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).