(2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

C38H56O11 — CID 53310439

About (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

(2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (PubChem CID 53310439) has the molecular formula C38H56O11 and a molecular weight of 688.86 g/mol. Its IUPAC name is (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

Molecular Properties

• Compound Name: (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
• PubChem CID: 53310439
• Molecular Formula: C38H56O11
• Molecular Weight: 688.86 g/mol
• Exact Mass: 688.38
• IUPAC Name: (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
• SMILES: CCCCCC[C@]1([C@H](/C=C/C(C)=C/C(=O)O)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)O1
• InChI: InChI=1S/C38H56O11/c1-6-7-8-9-21-37(32(16-12-27(3)25-35(44)45)47-36(46)19-18-34(42)43)23-24-38(49-37)22-20-29(5)31(48-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-17,25,28-32,39H,6-9,15,18-24H2,1-5H3,(H,40,41)(H,42,43)(H,44,45)/b14-10+,16-12+,17-13+,26-11+,27-25+/t28-,29-,30-,31+,32-,37+,38-/m0/s1
• InChIKey: XMGURGIMJAMEES-NMEWUHLLSA-N
• XLogP: 6.91
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.86
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?

The IUPAC name of (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (CID 53310439) is (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

What is the SMILES notation for (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?

The canonical SMILES for (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is CCCCCC[C@]1([C@H](/C=C/C(C)=C/C(=O)O)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)O1.

What is the InChIKey of (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?

The InChIKey is XMGURGIMJAMEES-NMEWUHLLSA-N. The full InChI is InChI=1S/C38H56O11/c1-6-7-8-9-21-37(32(16-12-27(3)25-35(44)45)47-36(46)19-18-34(42)43)23-24-38(49-37)22-20-29(5)31(48-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-17,25,28-32,39H,6-9,15,18-24H2,1-5H3,(H,40,41)(H,42,43)(H,44,45)/b14-10+,16-12+,17-13+,26-11+,27-25+/t28-,29-,30-,31+,32-,37+,38-/m0/s1.

What are the key properties of (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?

(2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid has a molecular weight of 688.86 g/mol, XLogP of 6.91, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-2-hexyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is sourced from PubChem (CID 53310439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).