| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 05:27:35 UTC |
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| Updated at | 2022-09-06 05:27:35 UTC |
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| NP-MRD ID | NP0226422 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,2r)-2-(acetyloxy)-1-[(1r,4r,6r,7s,10s,14r)-7,14-bis(acetyloxy)-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-11-en-11-yl]-2-[(2r)-3,3-dimethyloxiran-2-yl]ethyl acetate |
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| Description | (1R,2R)-2-(acetyloxy)-1-[(1R,4R,6R,7S,10S,14R)-7,14-bis(acetyloxy)-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.0⁴,⁶]Tetradec-11-en-11-yl]-2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1r,2r)-2-(acetyloxy)-1-[(1r,4r,6r,7s,10s,14r)-7,14-bis(acetyloxy)-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.0⁴,⁶]tetradec-11-en-11-yl]-2-[(2r)-3,3-dimethyloxiran-2-yl]ethyl acetate is found in Heliopora coerulea. Based on a literature review very few articles have been published on (1R,2R)-2-(acetyloxy)-1-[(1R,4R,6R,7S,10S,14R)-7,14-bis(acetyloxy)-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.0⁴,⁶]Tetradec-11-en-11-yl]-2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl acetate. |
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| Structure | CC(=O)O[C@H]([C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@@H]1CC[C@](C)(OC(C)=O)[C@@H]1O[C@@H]1CC2=C)[C@H]1OC1(C)C InChI=1S/C28H38O11/c1-13-11-20-24(37-20)28(8,38-17(5)32)10-9-18-19(12-33-26(21(13)18)36-16(4)31)22(34-14(2)29)23(35-15(3)30)25-27(6,7)39-25/h12,18,20-26H,1,9-11H2,2-8H3/t18-,20-,21+,22-,23-,24-,25-,26-,28+/m1/s1 |
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| Synonyms | | Value | Source |
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| (1R,2R)-2-(Acetyloxy)-1-[(1R,4R,6R,7S,10S,14R)-7,14-bis(acetyloxy)-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.0,]tetradec-11-en-11-yl]-2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl acetic acid | Generator |
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| Chemical Formula | C28H38O11 |
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| Average Mass | 550.6010 Da |
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| Monoisotopic Mass | 550.24141 Da |
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| IUPAC Name | (1R,2R)-2-(acetyloxy)-1-[(1R,4R,6R,7S,10S,14R)-7,14-bis(acetyloxy)-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.0^{4,6}]tetradec-11-en-11-yl]-2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl acetate |
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| Traditional Name | (1R,2R)-2-(acetyloxy)-1-[(1R,4R,6R,7S,10S,14R)-7,14-bis(acetyloxy)-7-methyl-2-methylidene-5,13-dioxatricyclo[8.4.0.0^{4,6}]tetradec-11-en-11-yl]-2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]([C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2[C@@H]1CC[C@](C)(OC(C)=O)[C@@H]1O[C@@H]1CC2=C)[C@H]1OC1(C)C |
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| InChI Identifier | InChI=1S/C28H38O11/c1-13-11-20-24(37-20)28(8,38-17(5)32)10-9-18-19(12-33-26(21(13)18)36-16(4)31)22(34-14(2)29)23(35-15(3)30)25-27(6,7)39-25/h12,18,20-26H,1,9-11H2,2-8H3/t18-,20-,21+,22-,23-,24-,25-,26-,28+/m1/s1 |
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| InChI Key | HHNPYNLMCHZVST-XMMPJFOESA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tetracarboxylic acids and derivatives |
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| Direct Parent | Tetracarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tetracarboxylic acid or derivatives
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- 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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