| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:09:41 UTC |
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| Updated at | 2022-09-12 15:09:41 UTC |
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| NP-MRD ID | NP0330114 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,1's,2r,3s,5s,6's,9'r)-2-(hydroxymethyl)-6,6-dimethyl-10'-methylidene-3'-oxaspiro[bicyclo[3.1.0]hexane-3,5'-tricyclo[7.2.1.0¹,⁶]dodecane]-2',4,11'-trione |
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| Description | (1R,1'S,2R,3S,5S,6'S,9'R)-2-(hydroxymethyl)-6,6-dimethyl-10'-methylidene-3'-oxaspiro[bicyclo[3.1.0]Hexane-3,5'-tricyclo[7.2.1.0¹,⁶]Dodecane]-2',4,11'-trione belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. (1r,1's,2r,3s,5s,6's,9'r)-2-(hydroxymethyl)-6,6-dimethyl-10'-methylidene-3'-oxaspiro[bicyclo[3.1.0]hexane-3,5'-tricyclo[7.2.1.0¹,⁶]dodecane]-2',4,11'-trione is found in Isodon eriocalyx. Based on a literature review very few articles have been published on (1R,1'S,2R,3S,5S,6'S,9'R)-2-(hydroxymethyl)-6,6-dimethyl-10'-methylidene-3'-oxaspiro[bicyclo[3.1.0]Hexane-3,5'-tricyclo[7.2.1.0¹,⁶]Dodecane]-2',4,11'-trione. |
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| Structure | CC1(C)[C@H]2[C@@H]1C(=O)[C@]1(COC(=O)[C@@]34C[C@@H](CC[C@@H]13)C(=C)C4=O)[C@@H]2CO InChI=1S/C20H24O5/c1-9-10-4-5-12-19(6-10,15(9)22)17(24)25-8-20(12)11(7-21)13-14(16(20)23)18(13,2)3/h10-14,21H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14-,19+,20-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H24O5 |
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| Average Mass | 344.4070 Da |
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| Monoisotopic Mass | 344.16237 Da |
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| IUPAC Name | (1R,1'S,2R,3S,5S,6'S,9'R)-2-(hydroxymethyl)-6,6-dimethyl-10'-methylidene-3'-oxaspiro[bicyclo[3.1.0]hexane-3,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-2',4,11'-trione |
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| Traditional Name | (1R,1'S,2R,3S,5S,6'S,9'R)-2-(hydroxymethyl)-6,6-dimethyl-10'-methylidene-3'-oxaspiro[bicyclo[3.1.0]hexane-3,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-2',4,11'-trione |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(C)[C@H]2[C@@H]1C(=O)[C@]1(COC(=O)[C@@]34C[C@@H](CC[C@@H]13)C(=C)C4=O)[C@@H]2CO |
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| InChI Identifier | InChI=1S/C20H24O5/c1-9-10-4-5-12-19(6-10,15(9)22)17(24)25-8-20(12)11(7-21)13-14(16(20)23)18(13,2)3/h10-14,21H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14-,19+,20-/m1/s1 |
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| InChI Key | CLMMZHMEOLXRQW-XRRNYTHHSA-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Lactones |
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| Sub Class | Delta valerolactones |
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| Direct Parent | Delta valerolactones |
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| Alternative Parents | |
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| Substituents | - Delta valerolactone
- Delta_valerolactone
- Oxane
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen 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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