| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 04:28:06 UTC |
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| Updated at | 2022-04-28 04:28:06 UTC |
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| NP-MRD ID | NP0059183 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [6aS-(6aalpha,9alpha,9aalpha)]-3,6a,7,8,9,9a-Hexahydro-9a-hydroxy-6a-methyl-9-(1-methylethyl)-4H-naphtho[1,8-cd]-1,2-dioxin-4-one |
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| Description | (1S,9R,12R)-1-hydroxy-9-methyl-12-(propan-2-yl)-2,3-dioxatricyclo[7.3.1.0⁵,¹³]Trideca-5(13),7-dien-6-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. [6aS-(6aalpha,9alpha,9aalpha)]-3,6a,7,8,9,9a-Hexahydro-9a-hydroxy-6a-methyl-9-(1-methylethyl)-4H-naphtho[1,8-cd]-1,2-dioxin-4-one is found in Meriandra benghalensis and Salvia dianthera. Based on a literature review very few articles have been published on (1S,9R,12R)-1-hydroxy-9-methyl-12-(propan-2-yl)-2,3-dioxatricyclo[7.3.1.0⁵,¹³]Trideca-5(13),7-dien-6-one. |
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| Structure | CC(C)[C@H]1CC[C@]2(C)C=CC(=O)C3=C2[C@@]1(O)OOC3 InChI=1S/C15H20O4/c1-9(2)11-4-6-14(3)7-5-12(16)10-8-18-19-15(11,17)13(10)14/h5,7,9,11,17H,4,6,8H2,1-3H3/t11-,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,9R,12R)-1-hydroxy-9-methyl-12-(propan-2-yl)-2,3-dioxatricyclo[7.3.1.0^{5,13}]trideca-5(13),7-dien-6-one |
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| Traditional Name | (1S,9R,12R)-1-hydroxy-12-isopropyl-9-methyl-2,3-dioxatricyclo[7.3.1.0^{5,13}]trideca-5(13),7-dien-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@H]1CC[C@]2(C)C=CC(=O)C3=C2[C@@]1(O)OOC3 |
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| InChI Identifier | InChI=1S/C15H20O4/c1-9(2)11-4-6-14(3)7-5-12(16)10-8-18-19-15(11,17)13(10)14/h5,7,9,11,17H,4,6,8H2,1-3H3/t11-,14-,15+/m1/s1 |
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| InChI Key | IMGWEKFYJBBSKE-DFBGVHRSSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | | Species Name | Source | Reference |
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| Meriandra benghalensis | Plant | | | Salvia dianthera | LOTUS Database | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- Cyclic alcohol
- Dialkyl peroxide
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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