| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 17:20:40 UTC |
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| Updated at | 2022-09-04 17:20:40 UTC |
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| NP-MRD ID | NP0198827 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r)-8-[(2s,3ar,4r,6ar)-4-hydroxy-tetrahydro-2h-furo[3,4-d][1,3]dioxol-2-yl]-10-hydroxy-3-methyl-1-propyl-1h-cyclohexa[g]isochromene-6,9-dione |
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| Description | (1R)-8-[(2S,3aR,4R,6aR)-4-hydroxy-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]-10-hydroxy-3-methyl-1-propyl-1H,6H,9H-cyclohexa[g]isochromene-6,9-dione belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. Based on a literature review very few articles have been published on (1R)-8-[(2S,3aR,4R,6aR)-4-hydroxy-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]-10-hydroxy-3-methyl-1-propyl-1H,6H,9H-cyclohexa[g]isochromene-6,9-dione. |
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| Structure | CCC[C@H]1OC(C)=CC2=CC3=C(C(O)=C12)C(=O)C(=CC3=O)[C@H]1O[C@@H]2CO[C@@H](O)[C@@H]2O1 InChI=1S/C22H22O8/c1-3-4-14-16-10(5-9(2)28-14)6-11-13(23)7-12(18(24)17(11)19(16)25)22-29-15-8-27-21(26)20(15)30-22/h5-7,14-15,20-22,25-26H,3-4,8H2,1-2H3/t14-,15-,20-,21-,22+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C22H22O8 |
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| Average Mass | 414.4100 Da |
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| Monoisotopic Mass | 414.13147 Da |
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| IUPAC Name | (1R)-8-[(2S,3aR,4R,6aR)-4-hydroxy-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]-10-hydroxy-3-methyl-1-propyl-1H,6H,9H-cyclohexa[g]isochromene-6,9-dione |
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| Traditional Name | (1R)-8-[(2S,3aR,4R,6aR)-4-hydroxy-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]-10-hydroxy-3-methyl-1-propyl-1H-cyclohexa[g]isochromene-6,9-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CCC[C@H]1OC(C)=CC2=CC3=C(C(O)=C12)C(=O)C(=CC3=O)[C@H]1O[C@@H]2CO[C@@H](O)[C@@H]2O1 |
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| InChI Identifier | InChI=1S/C22H22O8/c1-3-4-14-16-10(5-9(2)28-14)6-11-13(23)7-12(18(24)17(11)19(16)25)22-29-15-8-27-21(26)20(15)30-22/h5-7,14-15,20-22,25-26H,3-4,8H2,1-2H3/t14-,15-,20-,21-,22+/m1/s1 |
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| InChI Key | HLMIGMDSLGMUPV-ZGNIOFJSSA-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 isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Isochromanequinones |
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| Sub Class | Not Available |
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| Direct Parent | Isochromanequinones |
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| Alternative Parents | |
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| Substituents | - Isochromanequinone
- Naphthopyranone
- Naphthopyran
- Naphthoquinone
- Isochromene
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- Aryl ketone
- Quinone
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Pyran
- Monosaccharide
- Tetrahydrofuran
- Meta-dioxolane
- Vinylogous acid
- Ketone
- Hemiacetal
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- 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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