[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate

C26H40O8 — CID 11123667

IUPAC[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](/C=C/[C@@H]1C=CC[C@H]2O[C@H]3CCCO[C@@H]3[C@@H](O)[C@@H]2O1)OC(=O)C(C)(C)C
InChIInChI=1S/C26H40O8/c1-25(2,3)23(28)31-15-17(33-24(29)26(4,5)6)13-12-16-9-7-10-19-22(32-16)20(27)21-18(34-19)11-8-14-30-21/h7,9,12-13,16-22,27H,8,10-11,14-15H2,1-6H3/b13-12+/t16-,17-,18-,19+,20+,21-,22+/m0/s1
InChIKeyHQBIBNFGTFHNHV-OUMNFJPASA-N
MW480.60 g/mol
LogP3.11
Rot. Bonds5

About [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate

[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate (PubChem CID 11123667) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate
PubChem CID11123667
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](/C=C/[C@@H]1C=CC[C@H]2O[C@H]3CCCO[C@@H]3[C@@H](O)[C@@H]2O1)OC(=O)C(C)(C)C
InChIInChI=1S/C26H40O8/c1-25(2,3)23(28)31-15-17(33-24(29)26(4,5)6)13-12-16-9-7-10-19-22(32-16)20(27)21-18(34-19)11-8-14-30-21/h7,9,12-13,16-22,27H,8,10-11,14-15H2,1-6H3/b13-12+/t16-,17-,18-,19+,20+,21-,22+/m0/s1
InChIKeyHQBIBNFGTFHNHV-OUMNFJPASA-N
XLogP3.11
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate (CID 11123667) is [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H](/C=C/[C@@H]1C=CC[C@H]2O[C@H]3CCCO[C@@H]3[C@@H](O)[C@@H]2O1)OC(=O)C(C)(C)C.
What is the InChIKey of [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate?
The InChIKey is HQBIBNFGTFHNHV-OUMNFJPASA-N. The full InChI is InChI=1S/C26H40O8/c1-25(2,3)23(28)31-15-17(33-24(29)26(4,5)6)13-12-16-9-7-10-19-22(32-16)20(27)21-18(34-19)11-8-14-30-21/h7,9,12-13,16-22,27H,8,10-11,14-15H2,1-6H3/b13-12+/t16-,17-,18-,19+,20+,21-,22+/m0/s1.
What are the key properties of [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate?
[(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate has a molecular weight of 480.60 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-2-(2,2-dimethylpropanoyloxy)-4-[(1R,3S,8R,9R,10S,12S)-9-hydroxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-12-yl]but-3-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11123667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).