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

C36H52O11 — CID 134857708

IUPAC(2E,4S,5S,6E,8E)-10-[(2R,5S,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILESCCCC[C@]1([C@@H](/C=C/C(C)=C/C(=O)O)OC(=O)CCC(=O)O)CC[C@]2(CCC(C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O1
InChIInChI=1S/C36H52O11/c1-6-7-19-35(30(14-10-25(3)23-33(42)43)45-34(44)17-16-32(40)41)21-22-36(47-35)20-18-27(5)29(46-36)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-/m0/s1
InChIKeyXVFQIVPMOPJEIO-RVQAXGGTSA-N
MW660.80 g/mol
LogP6.13
Rot. Bonds18

About (2E,4S,5S,6E,8E)-10-[(2R,5S,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-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,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (PubChem CID 134857708) has the molecular formula C36H52O11 and a molecular weight of 660.80 g/mol. Its IUPAC name is (2E,4S,5S,6E,8E)-10-[(2R,5S,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-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,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
PubChem CID134857708
Molecular FormulaC36H52O11
Molecular Weight660.80 g/mol
Exact Mass660.35
IUPAC Name(2E,4S,5S,6E,8E)-10-[(2R,5S,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILESCCCC[C@]1([C@@H](/C=C/C(C)=C/C(=O)O)OC(=O)CCC(=O)O)CC[C@]2(CCC(C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O1
InChIInChI=1S/C36H52O11/c1-6-7-19-35(30(14-10-25(3)23-33(42)43)45-34(44)17-16-32(40)41)21-22-36(47-35)20-18-27(5)29(46-36)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-/m0/s1
InChIKeyXVFQIVPMOPJEIO-RVQAXGGTSA-N
XLogP6.13
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,6E,8E)-10-[(2R,5S,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-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,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (CID 134857708) is (2E,4S,5S,6E,8E)-10-[(2R,5S,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-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,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-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,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is CCCC[C@]1([C@@H](/C=C/C(C)=C/C(=O)O)OC(=O)CCC(=O)O)CC[C@]2(CCC(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,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?
The InChIKey is XVFQIVPMOPJEIO-RVQAXGGTSA-N. The full InChI is InChI=1S/C36H52O11/c1-6-7-19-35(30(14-10-25(3)23-33(42)43)45-34(44)17-16-32(40)41)21-22-36(47-35)20-18-27(5)29(46-36)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-/m0/s1.
What are the key properties of (2E,4S,5S,6E,8E)-10-[(2R,5S,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-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,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-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 660.80 g/mol, XLogP of 6.13, 18 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,9R)-2-butyl-2-[(1R,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-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 134857708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).