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

C37H54O11 — CID 10484636

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

(2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (PubChem CID 10484636) has the molecular formula C37H54O11 and a molecular weight of 674.83 g/mol. Its IUPAC name is (2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

Molecular Properties

• Compound Name: (2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
• PubChem CID: 10484636
• Molecular Formula: C37H54O11
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.37
• IUPAC Name: (2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
• SMILES: CC(/C=C/C(O)C(C)/C=C/C(=O)O)=C\CC1OC2(CCC1C)CCC(CCC(C)C)(OC(=O)CCC(=O)O)C(/C=C/C(C)=C/C(=O)O)O2
• InChI: InChI=1S/C37H54O11/c1-24(2)17-19-36(48-35(45)16-15-33(41)42)21-22-37(47-31(36)13-9-26(4)23-34(43)44)20-18-28(6)30(46-37)12-8-25(3)7-11-29(38)27(5)10-14-32(39)40/h7-11,13-14,23-24,27-31,38H,12,15-22H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/b11-7+,13-9+,14-10+,25-8+,26-23+
• InChIKey: NDQHXHWOEDTFCC-WXYGVVOYSA-N
• XLogP: 6.38
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	6.38
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 (2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?

The IUPAC name of (2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (CID 10484636) is (2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

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

The canonical SMILES for (2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is CC(/C=C/C(O)C(C)/C=C/C(=O)O)=C\CC1OC2(CCC1C)CCC(CCC(C)C)(OC(=O)CCC(=O)O)C(/C=C/C(C)=C/C(=O)O)O2.

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

The InChIKey is NDQHXHWOEDTFCC-WXYGVVOYSA-N. The full InChI is InChI=1S/C37H54O11/c1-24(2)17-19-36(48-35(45)16-15-33(41)42)21-22-37(47-31(36)13-9-26(4)23-34(43)44)20-18-28(6)30(46-37)12-8-25(3)7-11-29(38)27(5)10-14-32(39)40/h7-11,13-14,23-24,27-31,38H,12,15-22H2,1-6H3,(H,39,40)(H,41,42)(H,43,44)/b11-7+,13-9+,14-10+,25-8+,26-23+.

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

(2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid has a molecular weight of 674.83 g/mol, XLogP of 6.38, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E,8E)-10-[2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-3-(3-methylbutyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is sourced from PubChem (CID 10484636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).