| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:06:27 UTC |
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| Updated at | 2022-09-12 15:06:28 UTC |
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| NP-MRD ID | NP0330085 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5-chloro-8-hydroxy-3-(4-hydroxy-3-methylpent-1-en-1-yl)-8-(3-hydroxybutan-2-yl)-6a-methyl-6-oxo-9h,9ah-furo[2,3-h]isochromene-9-carboxylic acid |
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| Description | 5-Chloro-8-hydroxy-3-(4-hydroxy-3-methylpent-1-en-1-yl)-8-(3-hydroxybutan-2-yl)-6a-methyl-6-oxo-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 5-Chloro-8-hydroxy-3-(4-hydroxy-3-methylpent-1-en-1-yl)-8-(3-hydroxybutan-2-yl)-6a-methyl-6-oxo-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(O)C(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(O)(C(C)C(C)O)C(C3C2=CO1)C(O)=O InChI=1S/C23H29ClO8/c1-10(12(3)25)6-7-14-8-15-16(9-31-14)17-18(21(28)29)23(30,11(2)13(4)26)32-22(17,5)20(27)19(15)24/h6-13,17-18,25-26,30H,1-5H3,(H,28,29) |
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| Synonyms | | Value | Source |
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| 5-Chloro-8-hydroxy-3-(4-hydroxy-3-methylpent-1-en-1-yl)-8-(3-hydroxybutan-2-yl)-6a-methyl-6-oxo-6H,6ah,8H,9H,9ah-furo[2,3-H]isochromene-9-carboxylate | Generator |
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| Chemical Formula | C23H29ClO8 |
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| Average Mass | 468.9300 Da |
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| Monoisotopic Mass | 468.15510 Da |
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| IUPAC Name | 5-chloro-8-hydroxy-3-(4-hydroxy-3-methylpent-1-en-1-yl)-8-(3-hydroxybutan-2-yl)-6a-methyl-6-oxo-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid |
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| Traditional Name | 5-chloro-8-hydroxy-3-(4-hydroxy-3-methylpent-1-en-1-yl)-8-(3-hydroxybutan-2-yl)-6a-methyl-6-oxo-9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(O)C(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(O)(C(C)C(C)O)C(C3C2=CO1)C(O)=O |
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| InChI Identifier | InChI=1S/C23H29ClO8/c1-10(12(3)25)6-7-14-8-15-16(9-31-14)17-18(21(28)29)23(30,11(2)13(4)26)32-22(17,5)20(27)19(15)24/h6-13,17-18,25-26,30H,1-5H3,(H,28,29) |
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| InChI Key | XRAUZMCPLQFGLF-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Cyclohexenones |
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| Alternative Parents | |
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| Substituents | - Cyclohexenone
- Pyran
- Alpha-haloketone
- Alpha-chloroketone
- Oxolane
- Hemiacetal
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Chloroalkene
- Vinyl chloride
- Haloalkene
- Organoheterocyclic compound
- Vinyl halide
- Organic oxide
- Alcohol
- Organohalogen compound
- Organochloride
- Hydrocarbon derivative
- 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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