| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 21:49:44 UTC |
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| Updated at | 2022-09-04 21:49:44 UTC |
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| NP-MRD ID | NP0202585 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2s,4ar,6r,8ar)-2,5,5,8a-tetramethyl-5'-(2-oxoethylidene)-hexahydro-2h-spiro[naphthalene-1,2'-oxolan]-6-yl acetate |
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| Description | (1S,2S,4aR,6R,8aR)-2,5,5,8a-tetramethyl-5'-(2-oxoethylidene)-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-yl acetate belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. (1s,2s,4ar,6r,8ar)-2,5,5,8a-tetramethyl-5'-(2-oxoethylidene)-hexahydro-2h-spiro[naphthalene-1,2'-oxolan]-6-yl acetate is found in Vitex negundo. Based on a literature review very few articles have been published on (1S,2S,4aR,6R,8aR)-2,5,5,8a-tetramethyl-5'-(2-oxoethylidene)-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-yl acetate. |
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| Structure | C[C@H]1CC[C@@H]2C(C)(C)[C@@H](CC[C@@]2(C)[C@]11CCC(O1)=CC=O)OC(C)=O InChI=1S/C21H32O4/c1-14-6-7-17-19(3,4)18(24-15(2)23)9-11-20(17,5)21(14)12-8-16(25-21)10-13-22/h10,13-14,17-18H,6-9,11-12H2,1-5H3/t14-,17+,18+,20+,21-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1S,2S,4AR,6R,8ar)-2,5,5,8a-tetramethyl-5'-(2-oxoethylidene)-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-yl acetic acid | Generator |
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| Chemical Formula | C21H32O4 |
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| Average Mass | 348.4830 Da |
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| Monoisotopic Mass | 348.23006 Da |
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| IUPAC Name | (1S,2S,4aR,6R,8aR)-2,5,5,8a-tetramethyl-5'-(2-oxoethylidene)-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-yl acetate |
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| Traditional Name | (1S,2S,4aR,6R,8aR)-2,5,5,8a-tetramethyl-5'-(2-oxoethylidene)-hexahydro-2H-spiro[naphthalene-1,2'-oxolane]-6-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1CC[C@@H]2C(C)(C)[C@@H](CC[C@@]2(C)[C@]11CCC(O1)=CC=O)OC(C)=O |
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| InChI Identifier | InChI=1S/C21H32O4/c1-14-6-7-17-19(3,4)18(24-15(2)23)9-11-20(17,5)21(14)12-8-16(25-21)10-13-22/h10,13-14,17-18H,6-9,11-12H2,1-5H3/t14-,17+,18+,20+,21-/m0/s1 |
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| InChI Key | YUIOUOHLEHUTMC-RUXLODGWSA-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 tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Tetrahydrofurans |
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| Sub Class | Not Available |
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| Direct Parent | Tetrahydrofurans |
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| Alternative Parents | |
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| Substituents | - Vinylogous ester
- Tetrahydrofuran
- Enal
- Alpha,beta-unsaturated aldehyde
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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