| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 23:03:25 UTC |
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| Updated at | 2022-09-07 23:03:25 UTC |
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| NP-MRD ID | NP0257820 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4-[(acetyloxy)methyl]-7-hydroxy-6-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1h,6h,7ah-cyclopenta[c]pyran-1-yl 3-(acetyloxy)-3-methylbutanoate |
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| Description | 4-[(Acetyloxy)methyl]-7-hydroxy-6-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-(acetyloxy)-3-methylbutanoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 4-[(Acetyloxy)methyl]-7-hydroxy-6-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-(acetyloxy)-3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)CC(=O)OCC1(O)C(OC(=O)CC(C)C)C=C2C1C(OC(=O)CC(C)(C)OC(C)=O)OC=C2COC(C)=O InChI=1S/C29H42O12/c1-16(2)9-23(32)38-15-29(35)22(39-24(33)10-17(3)4)11-21-20(13-36-18(5)30)14-37-27(26(21)29)40-25(34)12-28(7,8)41-19(6)31/h11,14,16-17,22,26-27,35H,9-10,12-13,15H2,1-8H3 |
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| Synonyms | | Value | Source |
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| 4-[(Acetyloxy)methyl]-7-hydroxy-6-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-(acetyloxy)-3-methylbutanoic acid | Generator |
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| Chemical Formula | C29H42O12 |
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| Average Mass | 582.6430 Da |
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| Monoisotopic Mass | 582.26763 Da |
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| IUPAC Name | 4-[(acetyloxy)methyl]-7-hydroxy-6-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-(acetyloxy)-3-methylbutanoate |
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| Traditional Name | 4-[(acetyloxy)methyl]-7-hydroxy-6-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,6H,7aH-cyclopenta[c]pyran-1-yl 3-(acetyloxy)-3-methylbutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC(=O)OCC1(O)C(OC(=O)CC(C)C)C=C2C1C(OC(=O)CC(C)(C)OC(C)=O)OC=C2COC(C)=O |
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| InChI Identifier | InChI=1S/C29H42O12/c1-16(2)9-23(32)38-15-29(35)22(39-24(33)10-17(3)4)11-21-20(13-36-18(5)30)14-37-27(26(21)29)40-25(34)12-28(7,8)41-19(6)31/h11,14,16-17,22,26-27,35H,9-10,12-13,15H2,1-8H3 |
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| InChI Key | WDLXXHVTDCEGDK-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five 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 | Pentacarboxylic acids and derivatives |
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| Direct Parent | Pentacarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Pentacarboxylic acid or derivatives
- Iridoid-skeleton
- Bicyclic monoterpenoid
- Monoterpenoid
- Fatty acid ester
- Fatty acyl
- Tertiary alcohol
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- 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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