| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:07:20 UTC |
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| Updated at | 2022-09-12 14:07:20 UTC |
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| NP-MRD ID | NP0329592 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-(acetyloxy)-3'-hydroxy-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate |
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| Description | (3R)-3'alpha-Hydroxy-4alpha-(2-methylcrotonoyloxy)-6'alpha,7beta-dimethyl-7-acetoxy-3',4,4',5',6,6',7,8-octahydrospiro[3H-2-benzopyran-3,2'-[2H]pyran]-6,8-dione 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. 7-(acetyloxy)-3'-hydroxy-6',7-dimethyl-6,8-dioxo-4h-spiro[2-benzopyran-3,2'-oxan]-4-yl 2-methylbut-2-enoate is found in Daldinia concentrica and Hypoxylon fuscum. Based on a literature review very few articles have been published on (3R)-3'alpha-Hydroxy-4alpha-(2-methylcrotonoyloxy)-6'alpha,7beta-dimethyl-7-acetoxy-3',4,4',5',6,6',7,8-octahydrospiro[3H-2-benzopyran-3,2'-[2H]pyran]-6,8-dione. |
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| Structure | CC=C(C)C(=O)OC1C2=CC(=O)C(C)(OC(C)=O)C(=O)C2=COC11OC(C)CCC1O InChI=1S/C22H26O9/c1-6-11(2)20(27)29-19-14-9-17(25)21(5,31-13(4)23)18(26)15(14)10-28-22(19)16(24)8-7-12(3)30-22/h6,9-10,12,16,19,24H,7-8H2,1-5H3 |
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| Synonyms | | Value | Source |
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| (3R)-3'a-Hydroxy-4a-(2-methylcrotonoyloxy)-6'a,7b-dimethyl-7-acetoxy-3',4,4',5',6,6',7,8-octahydrospiro[3H-2-benzopyran-3,2'-[2H]pyran]-6,8-dione | Generator | | (3R)-3'Α-hydroxy-4α-(2-methylcrotonoyloxy)-6'α,7β-dimethyl-7-acetoxy-3',4,4',5',6,6',7,8-octahydrospiro[3H-2-benzopyran-3,2'-[2H]pyran]-6,8-dione | Generator |
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| Chemical Formula | C22H26O9 |
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| Average Mass | 434.4410 Da |
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| Monoisotopic Mass | 434.15768 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC=C(C)C(=O)OC1C2=CC(=O)C(C)(OC(C)=O)C(=O)C2=COC11OC(C)CCC1O |
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| InChI Identifier | InChI=1S/C22H26O9/c1-6-11(2)20(27)29-19-14-9-17(25)21(5,31-13(4)23)18(26)15(14)10-28-22(19)16(24)8-7-12(3)30-22/h6,9-10,12,16,19,24H,7-8H2,1-5H3 |
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| InChI Key | VRLYZDQATXRJGD-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 | |
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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
- Fatty acid ester
- Alpha-acyloxy ketone
- Dicarboxylic acid or derivatives
- Oxane
- Fatty acyl
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Cyclic ketone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- 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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