| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 10:10:14 UTC |
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| Updated at | 2022-09-02 10:10:14 UTC |
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| NP-MRD ID | NP0153496 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [7-(acetyloxy)-9,13-dimethyl-4,10-dioxo-3-oxatetracyclo[7.4.0.0²,⁶.0¹¹,¹³]tridec-5-en-5-yl]methyl acetate |
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| Description | [7-(Acetyloxy)-9,13-dimethyl-4,10-dioxo-3-oxatetracyclo[7.4.0.0²,⁶.0¹¹,¹³]Tridec-5-en-5-yl]methyl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. [7-(acetyloxy)-9,13-dimethyl-4,10-dioxo-3-oxatetracyclo[7.4.0.0²,⁶.0¹¹,¹³]tridec-5-en-5-yl]methyl acetate is found in Cyrtocymura scorpioides. [7-(Acetyloxy)-9,13-dimethyl-4,10-dioxo-3-oxatetracyclo[7.4.0.0²,⁶.0¹¹,¹³]Tridec-5-en-5-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(=O)OCC1=C2C(OC1=O)C1C3(C)CC3C(=O)C1(C)CC2OC(C)=O InChI=1S/C19H22O7/c1-8(20)24-7-10-13-12(25-9(2)21)6-19(4)15(14(13)26-17(10)23)18(3)5-11(18)16(19)22/h11-12,14-15H,5-7H2,1-4H3 |
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| Synonyms | | Value | Source |
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| [7-(Acetyloxy)-9,13-dimethyl-4,10-dioxo-3-oxatetracyclo[7.4.0.0,.0,]tridec-5-en-5-yl]methyl acetic acid | Generator | | [7-(Acetyloxy)-9,13-dimethyl-4,10-dioxo-3-oxatetracyclo[7.4.0.0²,⁶.0¹¹,¹³]tridec-5-en-5-yl]methyl acetic acid | Generator |
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| Chemical Formula | C19H22O7 |
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| Average Mass | 362.3780 Da |
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| Monoisotopic Mass | 362.13655 Da |
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| IUPAC Name | [7-(acetyloxy)-9,13-dimethyl-4,10-dioxo-3-oxatetracyclo[7.4.0.0²,⁶.0¹¹,¹³]tridec-5-en-5-yl]methyl acetate |
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| Traditional Name | [7-(acetyloxy)-9,13-dimethyl-4,10-dioxo-3-oxatetracyclo[7.4.0.0²,⁶.0¹¹,¹³]tridec-5-en-5-yl]methyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OCC1=C2C(OC1=O)C1C3(C)CC3C(=O)C1(C)CC2OC(C)=O |
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| InChI Identifier | InChI=1S/C19H22O7/c1-8(20)24-7-10-13-12(25-9(2)21)6-19(4)15(14(13)26-17(10)23)18(3)5-11(18)16(19)22/h11-12,14-15H,5-7H2,1-4H3 |
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| InChI Key | BCWOWZCHLHVNCN-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tricarboxylic acids and derivatives |
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| Direct Parent | Tricarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tricarboxylic acid or derivatives
- 2-furanone
- Dihydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Ketone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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