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

C26H34O8 — CID 24754982

IUPAC(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(2-methylpropoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCC(=O)O[C@]12CCC(C(=O)OCC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O
InChIInChI=1S/C26H34O8/c1-16(2)15-32-22(30)19-8-12-25-13-10-20(26(25,14-9-19)33-18(4)27)24(5,34-23(25)31)11-6-7-17(3)21(28)29/h6-8,11,16,20H,9-10,12-15H2,1-5H3,(H,28,29)/b11-6+,17-7+/t20-,24+,25+,26-/m0/s1
InChIKeyFMNCPNJDIWMJRN-YYWSYFIHSA-N
MW474.55 g/mol
LogP3.90
Rot. Bonds7

About (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(2-methylpropoxycarbonyl)-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-9-methyl-4-(2-methylpropoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (PubChem CID 24754982) 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-9-methyl-4-(2-methylpropoxycarbonyl)-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-9-methyl-4-(2-methylpropoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
PubChem CID24754982
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name(2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(2-methylpropoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
SMILESCC(=O)O[C@]12CCC(C(=O)OCC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O
InChIInChI=1S/C26H34O8/c1-16(2)15-32-22(30)19-8-12-25-13-10-20(26(25,14-9-19)33-18(4)27)24(5,34-23(25)31)11-6-7-17(3)21(28)29/h6-8,11,16,20H,9-10,12-15H2,1-5H3,(H,28,29)/b11-6+,17-7+/t20-,24+,25+,26-/m0/s1
InChIKeyFMNCPNJDIWMJRN-YYWSYFIHSA-N
XLogP3.90
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(2-methylpropoxycarbonyl)-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-9-methyl-4-(2-methylpropoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid (CID 24754982) is (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(2-methylpropoxycarbonyl)-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-9-methyl-4-(2-methylpropoxycarbonyl)-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-9-methyl-4-(2-methylpropoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid is CC(=O)O[C@]12CCC(C(=O)OCC(C)C)=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)O)OC3=O.
What is the InChIKey of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(2-methylpropoxycarbonyl)-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid?
The InChIKey is FMNCPNJDIWMJRN-YYWSYFIHSA-N. The full InChI is InChI=1S/C26H34O8/c1-16(2)15-32-22(30)19-8-12-25-13-10-20(26(25,14-9-19)33-18(4)27)24(5,34-23(25)31)11-6-7-17(3)21(28)29/h6-8,11,16,20H,9-10,12-15H2,1-5H3,(H,28,29)/b11-6+,17-7+/t20-,24+,25+,26-/m0/s1.
What are the key properties of (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-9-methyl-4-(2-methylpropoxycarbonyl)-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-9-methyl-4-(2-methylpropoxycarbonyl)-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 3.90, 7 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-9-methyl-4-(2-methylpropoxycarbonyl)-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 24754982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).