Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 10:22:56 UTC |
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Updated at | 2022-09-10 10:22:56 UTC |
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NP-MRD ID | NP0298863 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,8r,9r,11s)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.0¹,⁵.0⁹,¹¹]tridec-4-en-3-one |
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Description | (1S,8R,9R,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.0¹,⁵.0⁹,¹¹]Tridec-4-en-3-one belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. (1s,8r,9r,11s)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.0¹,⁵.0⁹,¹¹]tridec-4-en-3-one is found in Mycetinis alliaceus. Based on a literature review very few articles have been published on (1S,8R,9R,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.0¹,⁵.0⁹,¹¹]Tridec-4-en-3-one. |
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Structure | C[C@@H]1CCC2=C(CO)C(=O)O[C@@]22CC(C)(C)[C@@H]3O[C@@]123 InChI=1S/C15H20O4/c1-8-4-5-10-9(6-16)11(17)18-14(10)7-13(2,3)12-15(8,14)19-12/h8,12,16H,4-7H2,1-3H3/t8-,12+,14+,15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (1S,8R,9R,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.0^{1,5}.0^{9,11}]tridec-4-en-3-one |
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Traditional Name | (1S,8R,9R,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.0^{1,5}.0^{9,11}]tridec-4-en-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CCC2=C(CO)C(=O)O[C@@]22CC(C)(C)[C@@H]3O[C@@]123 |
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InChI Identifier | InChI=1S/C15H20O4/c1-8-4-5-10-9(6-16)11(17)18-14(10)7-13(2,3)12-15(8,14)19-12/h8,12,16H,4-7H2,1-3H3/t8-,12+,14+,15-/m1/s1 |
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InChI Key | IAPZIXBAFXUFEO-RIACMSHESA-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxanes |
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Sub Class | Not Available |
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Direct Parent | Oxanes |
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Alternative Parents | |
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Substituents | - 2-furanone
- Oxane
- Dihydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Lactone
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- 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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