| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 10:38:20 UTC |
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| Updated at | 2022-09-11 10:38:20 UTC |
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| NP-MRD ID | NP0313234 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5-[7-(acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4-dihydrospiro[2-benzopyran-3,2'-oxan]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4-dihydrospiro[2-benzopyran-3,2'-oxan]-7-yl acetate |
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| Description | 5-[7-(Acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetate belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 5-[7-(acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetate. |
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| Structure | CC1CCCC2(CC3=C(CO2)C(=O)C(C)(OC(C)=O)C(=O)C3=C2C3=C(COC4(CCCC(C)O4)C3)C(=O)C(C)(OC(C)=O)C2=O)O1 InChI=1S/C34H40O12/c1-17-9-7-11-33(43-17)13-21-23(15-41-33)27(37)31(5,45-19(3)35)29(39)25(21)26-22-14-34(12-8-10-18(2)44-34)42-16-24(22)28(38)32(6,30(26)40)46-20(4)36/h17-18H,7-16H2,1-6H3 |
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| Synonyms | | Value | Source |
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| 5-[7-(Acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetic acid | Generator |
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| Chemical Formula | C34H40O12 |
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| Average Mass | 640.6820 Da |
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| Monoisotopic Mass | 640.25198 Da |
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| IUPAC Name | 5-[7-(acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4,5,6,7,8-hexahydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetate |
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| Traditional Name | 5-[7-(acetyloxy)-6',7-dimethyl-6,8-dioxo-1,4-dihydrospiro[2-benzopyran-3,2'-oxane]-5-ylidene]-6',7-dimethyl-6,8-dioxo-1,4-dihydrospiro[2-benzopyran-3,2'-oxane]-7-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1CCCC2(CC3=C(CO2)C(=O)C(C)(OC(C)=O)C(=O)C3=C2C3=C(COC4(CCCC(C)O4)C3)C(=O)C(C)(OC(C)=O)C2=O)O1 |
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| InChI Identifier | InChI=1S/C34H40O12/c1-17-9-7-11-33(43-17)13-21-23(15-41-33)27(37)31(5,45-19(3)35)29(39)25(21)26-22-14-34(12-8-10-18(2)44-34)42-16-24(22)28(38)32(6,30(26)40)46-20(4)36/h17-18H,7-16H2,1-6H3 |
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| InChI Key | YAQIROOPLDGZNT-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 benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzopyrans |
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| Sub Class | Not Available |
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| Direct Parent | Benzopyrans |
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| Alternative Parents | |
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| Substituents | - Benzopyran
- Ketal
- Cyclohexenone
- Alpha-acyloxy ketone
- Pyran
- Oxane
- Dicarboxylic acid or derivatives
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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