| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 10:13:40 UTC |
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| Updated at | 2022-09-09 10:13:40 UTC |
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| NP-MRD ID | NP0283111 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3e)-4-(2h-1,3-benzodioxol-5-ylmethyl)-3-(2h-1,3-benzodioxol-5-ylmethylidene)-4-hydroxyoxolan-2-one |
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| Description | (3E)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-hydroxyoxolan-2-one belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. (3e)-4-(2h-1,3-benzodioxol-5-ylmethyl)-3-(2h-1,3-benzodioxol-5-ylmethylidene)-4-hydroxyoxolan-2-one is found in Taiwania cryptomerioides. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety (3E)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-hydroxyoxolan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | OC1(CC2=CC=C3OCOC3=C2)COC(=O)\C1=C\C1=CC=C2OCOC2=C1 InChI=1S/C20H16O7/c21-19-14(5-12-1-3-15-17(6-12)26-10-24-15)20(22,9-23-19)8-13-2-4-16-18(7-13)27-11-25-16/h1-7,22H,8-11H2/b14-5- |
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| Synonyms | Not Available |
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| Chemical Formula | C20H16O7 |
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| Average Mass | 368.3410 Da |
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| Monoisotopic Mass | 368.08960 Da |
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| IUPAC Name | (3E)-4-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(2H-1,3-benzodioxol-5-yl)methylidene]-4-hydroxyoxolan-2-one |
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| Traditional Name | (3E)-4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2H-1,3-benzodioxol-5-ylmethylidene)-4-hydroxyoxolan-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | OC1(CC2=CC=C3OCOC3=C2)COC(=O)\C1=C\C1=CC=C2OCOC2=C1 |
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| InChI Identifier | InChI=1S/C20H16O7/c21-19-14(5-12-1-3-15-17(6-12)26-10-24-15)20(22,9-23-19)8-13-2-4-16-18(7-13)27-11-25-16/h1-7,22H,8-11H2/b14-5- |
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| InChI Key | BWMJBJJDRXPGGP-RZNTYIFUSA-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 dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Furanoid lignans |
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| Sub Class | Tetrahydrofuran lignans |
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| Direct Parent | Dibenzylbutyrolactone lignans |
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| Alternative Parents | |
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| Substituents | - Dibenzylbutyrolactone
- Lignan lactone
- Benzodioxole
- Gamma butyrolactone
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Oxolane
- Carboxylic acid ester
- Lactone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- 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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