About [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
[5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate (PubChem CID 163195661) has the molecular formula C25H26O7
and a molecular weight of 438.48 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate.
Molecular Properties
| Compound Name | [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate |
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| PubChem CID | 163195661 |
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| Molecular Formula | C25H26O7 |
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| Molecular Weight | 438.48 g/mol |
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| Exact Mass | 438.17 |
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| IUPAC Name | [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate |
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| SMILES | CC(=O)OCc1ccc([C@@]2(COC(=O)/C=C/c3ccccc3)CO2)c(OC(=O)C(C)C)c1 |
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| InChI | InChI=1S/C25H26O7/c1-17(2)24(28)32-22-13-20(14-29-18(3)26)9-11-21(22)25(16-31-25)15-30-23(27)12-10-19-7-5-4-6-8-19/h4-13,17H,14-16H2,1-3H3/b12-10+/t25-/m1/s1 |
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| InChIKey | XOHGIDHMEGZNFZ-MYHFBWBUSA-N |
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| XLogP | 3.79 |
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| TPSA | 91.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 438.48 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate (CID 163195661) is [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate is CC(=O)OCc1ccc([C@@]2(COC(=O)/C=C/c3ccccc3)CO2)c(OC(=O)C(C)C)c1.
What is the InChIKey of [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate?
The InChIKey is XOHGIDHMEGZNFZ-MYHFBWBUSA-N. The full InChI is InChI=1S/C25H26O7/c1-17(2)24(28)32-22-13-20(14-29-18(3)26)9-11-21(22)25(16-31-25)15-30-23(27)12-10-19-7-5-4-6-8-19/h4-13,17H,14-16H2,1-3H3/b12-10+/t25-/m1/s1.
What are the key properties of [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate?
[5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate has a molecular weight of 438.48 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 163195661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).