Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 15:41:33 UTC |
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Updated at | 2022-09-02 15:41:34 UTC |
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NP-MRD ID | NP0158154 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,4,7'-trihydroxy-6-methyl-2',9'-dioxo-12',15'-dioxaspiro[oxane-2,11'-tetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadecane]-3',5',7'-trien-13'-ylacetic acid |
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Description | 2-{3,4,7'-Trihydroxy-6-methyl-2',9'-dioxo-12',15'-dioxaspiro[oxane-2,11'-tetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadecane]-3'(8'),4',6'-trien-13'-yl}acetic acid belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. 2-{3,4,7'-Trihydroxy-6-methyl-2',9'-dioxo-12',15'-dioxaspiro[oxane-2,11'-tetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadecane]-3'(8'),4',6'-trien-13'-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(O)C(O)C2(O1)OC(CC(O)=O)CC13OC21C(=O)C1=C(O)C=CC=C1C3=O InChI=1S/C20H20O10/c1-8-5-12(22)16(26)20(28-8)19-17(27)14-10(3-2-4-11(14)21)15(25)18(19,30-19)7-9(29-20)6-13(23)24/h2-4,8-9,12,16,21-22,26H,5-7H2,1H3,(H,23,24) |
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Synonyms | Value | Source |
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2-{3,4,7'-trihydroxy-6-methyl-2',9'-dioxo-12',15'-dioxaspiro[oxane-2,11'-tetracyclo[8.4.1.0,.0,]pentadecane]-3'(8'),4',6'-trien-13'-yl}acetate | Generator | 2-{3,4,7'-trihydroxy-6-methyl-2',9'-dioxo-12',15'-dioxaspiro[oxane-2,11'-tetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadecane]-3'(8'),4',6'-trien-13'-yl}acetate | Generator |
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Chemical Formula | C20H20O10 |
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Average Mass | 420.3700 Da |
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Monoisotopic Mass | 420.10565 Da |
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IUPAC Name | 2-{3,4,7'-trihydroxy-6-methyl-2',9'-dioxo-12',15'-dioxaspiro[oxane-2,11'-tetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadecane]-3',5',7'-trien-13'-yl}acetic acid |
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Traditional Name | 3,4,7'-trihydroxy-6-methyl-2',9'-dioxo-12',15'-dioxaspiro[oxane-2,11'-tetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadecane]-3',5',7'-trien-13'-ylacetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(O)C(O)C2(O1)OC(CC(O)=O)CC13OC21C(=O)C1=C(O)C=CC=C1C3=O |
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InChI Identifier | InChI=1S/C20H20O10/c1-8-5-12(22)16(26)20(28-8)19-17(27)14-10(3-2-4-11(14)21)15(25)18(19,30-19)7-9(29-20)6-13(23)24/h2-4,8-9,12,16,21-22,26H,5-7H2,1H3,(H,23,24) |
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InChI Key | ZRTFDOHHKNWDGO-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 naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Naphthopyranones |
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Direct Parent | Naphthopyranones |
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Alternative Parents | |
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Substituents | - Naphthopyranone
- Naphthoquinone
- Naphthalene
- Tetralin
- Quinone
- Aryl ketone
- Aryl alkyl ketone
- 1,4-dioxepane
- Dioxepane
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Ketal
- Pyran
- Benzenoid
- Oxane
- Vinylogous acid
- Secondary alcohol
- 1,2-diol
- Ketone
- Oxacycle
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxirane
- Ether
- Acetal
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Alcohol
- 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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