Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 06:31:17 UTC |
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Updated at | 2022-09-05 06:31:18 UTC |
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NP-MRD ID | NP0209204 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3's,4'as,5'r,5''r,6'r,8's,8'ar)-3',8'-bis(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate |
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Description | [(2R,3'S,4'aS,5'R,5''R,6'R,8'S,8'aR)-3',8'-bis(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (2r,3's,4'as,5'r,5''r,6'r,8's,8'ar)-3',8'-bis(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate is found in Teucrium massiliense. Based on a literature review very few articles have been published on [(2R,3'S,4'aS,5'R,5''R,6'R,8'S,8'aR)-3',8'-bis(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate. |
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Structure | C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](C[C@@H](C[C@]22CO2)OC(C)=O)[C@@]11C[C@@H](OC1=O)C1=COC=C1 InChI=1S/C26H32O10/c1-14-7-22(35-17(4)29)26(13-32-15(2)27)21(8-19(34-16(3)28)9-24(26)12-33-24)25(14)10-20(36-23(25)30)18-5-6-31-11-18/h5-6,11,14,19-22H,7-10,12-13H2,1-4H3/t14-,19+,20-,21-,22+,24+,25-,26+/m1/s1 |
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Synonyms | Value | Source |
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[(2R,3's,4'AS,5'r,5''r,6'r,8's,8'ar)-3',8'-bis(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetic acid | Generator |
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Chemical Formula | C26H32O10 |
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Average Mass | 504.5320 Da |
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Monoisotopic Mass | 504.19955 Da |
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IUPAC Name | [(2R,3'S,4'aS,5'R,5''R,6'R,8'S,8'aR)-3',8'-bis(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate |
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Traditional Name | (2R,3'S,4'aS,5'R,5''R,6'R,8'S,8'aR)-3',8'-bis(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2''-oxo-hexahydro-2'H-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-ylmethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](C[C@@H](C[C@]22CO2)OC(C)=O)[C@@]11C[C@@H](OC1=O)C1=COC=C1 |
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InChI Identifier | InChI=1S/C26H32O10/c1-14-7-22(35-17(4)29)26(13-32-15(2)27)21(8-19(34-16(3)28)9-24(26)12-33-24)25(14)10-20(36-23(25)30)18-5-6-31-11-18/h5-6,11,14,19-22H,7-10,12-13H2,1-4H3/t14-,19+,20-,21-,22+,24+,25-,26+/m1/s1 |
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InChI Key | BVKLUYUFIJHFAO-KRISTNOWSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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 | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Gamma butyrolactone
- Furan
- Heteroaromatic compound
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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