About [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate
[(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate (PubChem CID 45029421) has the molecular formula C22H32O4
and a molecular weight of 360.49 g/mol. Its IUPAC name is [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate.
Molecular Properties
| Compound Name | [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate |
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| PubChem CID | 45029421 |
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| Molecular Formula | C22H32O4 |
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| Molecular Weight | 360.49 g/mol |
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| Exact Mass | 360.23 |
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| IUPAC Name | [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate |
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| SMILES | C=C(C)C1CCC(=C)C2CCC3(C)OC12/C=C(/COC(C)=O)CCC3O |
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| InChI | InChI=1S/C22H32O4/c1-14(2)18-8-6-15(3)19-10-11-21(5)20(24)9-7-17(13-25-16(4)23)12-22(18,19)26-21/h12,18-20,24H,1,3,6-11,13H2,2,4-5H3/b17-12+ |
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| InChIKey | BQXVWOZCQBAZNW-SFQUDFHCSA-N |
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| XLogP | 4.10 |
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| TPSA | 55.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 26 |
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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 | 360.49 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate?
The IUPAC name of [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate (CID 45029421) is [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate.
What is the SMILES notation for [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate?
The canonical SMILES for [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate is C=C(C)C1CCC(=C)C2CCC3(C)OC12/C=C(/COC(C)=O)CCC3O.
What is the InChIKey of [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate?
The InChIKey is BQXVWOZCQBAZNW-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H32O4/c1-14(2)18-8-6-15(3)19-10-11-21(5)20(24)9-7-17(13-25-16(4)23)12-22(18,19)26-21/h12,18-20,24H,1,3,6-11,13H2,2,4-5H3/b17-12+.
What are the key properties of [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate?
[(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate has a molecular weight of 360.49 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13E)-10-hydroxy-9-methyl-5-methylidene-2-prop-1-en-2-yl-15-oxatricyclo[7.5.1.01,6]pentadec-13-en-13-yl]methyl acetate is sourced from PubChem (CID 45029421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).