Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 16:56:27 UTC |
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Updated at | 2022-09-04 16:56:27 UTC |
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NP-MRD ID | NP0198478 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-[8-(acetyloxy)-5-{hexahydrofuro[2,3-b]furan-2-yl}-3-hydroxy-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethoxy]-4-oxobutan-2-yl 3-(acetyloxy)butanoate |
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Description | 4-{[8-(Acetyloxy)-5-{hexahydrofuro[2,3-b]furan-2-yl}-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methoxy}-4-oxobutan-2-yl 3-(acetyloxy)butanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 4-{[8-(Acetyloxy)-5-{hexahydrofuro[2,3-b]furan-2-yl}-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methoxy}-4-oxobutan-2-yl 3-(acetyloxy)butanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CC(=O)OC(C)CC(=O)OCC12C(CC(C)C(C)(C3CC4CCOC4O3)C1CC(O)CC21CO1)OC(C)=O)OC(C)=O InChI=1S/C32H48O12/c1-17-9-26(43-21(5)34)32(16-39-27(36)10-19(3)42-28(37)11-18(2)41-20(4)33)24(13-23(35)14-31(32)15-40-31)30(17,6)25-12-22-7-8-38-29(22)44-25/h17-19,22-26,29,35H,7-16H2,1-6H3 |
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Synonyms | Value | Source |
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4-{[8-(acetyloxy)-5-{hexahydrofuro[2,3-b]furan-2-yl}-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methoxy}-4-oxobutan-2-yl 3-(acetyloxy)butanoic acid | Generator |
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Chemical Formula | C32H48O12 |
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Average Mass | 624.7240 Da |
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Monoisotopic Mass | 624.31458 Da |
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IUPAC Name | 4-{[8-(acetyloxy)-5-{hexahydrofuro[2,3-b]furan-2-yl}-3-hydroxy-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methoxy}-4-oxobutan-2-yl 3-(acetyloxy)butanoate |
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Traditional Name | 4-[8-(acetyloxy)-5-{hexahydrofuro[2,3-b]furan-2-yl}-3-hydroxy-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-ylmethoxy]-4-oxobutan-2-yl 3-(acetyloxy)butanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(CC(=O)OC(C)CC(=O)OCC12C(CC(C)C(C)(C3CC4CCOC4O3)C1CC(O)CC21CO1)OC(C)=O)OC(C)=O |
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InChI Identifier | InChI=1S/C32H48O12/c1-17-9-26(43-21(5)34)32(16-39-27(36)10-19(3)42-28(37)11-18(2)41-20(4)33)24(13-23(35)14-31(32)15-40-31)30(17,6)25-12-22-7-8-38-29(22)44-25/h17-19,22-26,29,35H,7-16H2,1-6H3 |
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InChI Key | LVCRNDTYLGTGKQ-UHFFFAOYSA-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 | Not Available |
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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
- Furofuran
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Ether
- Oxirane
- Dialkyl ether
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen 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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