(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

C26H34O8 — CID 24755196

IUPAC(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCCCCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1
InChIInChI=1S/C26H34O8/c1-5-6-16-32-22(30)19-9-13-25-14-11-20(26(25,15-10-19)33-18(3)27)24(4,34-23(25)31)12-7-8-17(2)21(28)29/h7-9,12,20H,5-6,10-11,13-16H2,1-4H3,(H,28,29)/b12-7+,17-8+/t20-,24+,25+,26-/m0/s1
InChIKeyPCWBVDYEESBFGC-BMUWSIDMSA-N
MW474.55 g/mol
LogP4.04
Rot. Bonds8

About (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 24755196) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID24755196
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCCCCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1
InChIInChI=1S/C26H34O8/c1-5-6-16-32-22(30)19-9-13-25-14-11-20(26(25,15-10-19)33-18(3)27)24(4,34-23(25)31)12-7-8-17(2)21(28)29/h7-9,12,20H,5-6,10-11,13-16H2,1-4H3,(H,28,29)/b12-7+,17-8+/t20-,24+,25+,26-/m0/s1
InChIKeyPCWBVDYEESBFGC-BMUWSIDMSA-N
XLogP4.04
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 24755196) is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is CCCCOC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(OC(C)=O)CC1.
What is the InChIKey of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is PCWBVDYEESBFGC-BMUWSIDMSA-N. The full InChI is InChI=1S/C26H34O8/c1-5-6-16-32-22(30)19-9-13-25-14-11-20(26(25,15-10-19)33-18(3)27)24(4,34-23(25)31)12-7-8-17(2)21(28)29/h7-9,12,20H,5-6,10-11,13-16H2,1-4H3,(H,28,29)/b12-7+,17-8+/t20-,24+,25+,26-/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid has a molecular weight of 474.55 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4-butoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 24755196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).