Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 04:53:42 UTC |
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Updated at | 2022-09-07 04:53:42 UTC |
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NP-MRD ID | NP0244168 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,4a,6,8a-tetrahydroxy-5-methoxy-4-methyl-3-(3-methylbut-2-en-1-yl)-hexahydro-2-benzothiopyran-2-ium-2-olate |
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Description | 4,4A,6,8a-tetrahydroxy-5-methoxy-4-methyl-3-(3-methylbut-2-en-1-yl)-octahydro-1H-2λ⁴-benzothiopyran-2-one belongs to the class of organic compounds known as thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur atom. Based on a literature review very few articles have been published on 4,4a,6,8a-tetrahydroxy-5-methoxy-4-methyl-3-(3-methylbut-2-en-1-yl)-octahydro-1H-2λ⁴-benzothiopyran-2-one. |
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Structure | COC1C(O)CCC2(O)C[S+]([O-])C(CC=C(C)C)C(C)(O)C12O InChI=1S/C16H28O6S/c1-10(2)5-6-12-14(3,18)16(20)13(22-4)11(17)7-8-15(16,19)9-23(12)21/h5,11-13,17-20H,6-9H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H28O6S |
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Average Mass | 348.4500 Da |
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Monoisotopic Mass | 348.16066 Da |
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IUPAC Name | 4,4a,6,8a-tetrahydroxy-5-methoxy-4-methyl-3-(3-methylbut-2-en-1-yl)-decahydro-2-benzothiopyran-2-ium-2-olate |
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Traditional Name | 4,4a,6,8a-tetrahydroxy-5-methoxy-4-methyl-3-(3-methylbut-2-en-1-yl)-hexahydro-2-benzothiopyran-2-ium-2-olate |
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CAS Registry Number | Not Available |
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SMILES | COC1C(O)CCC2(O)C[S+]([O-])C(CC=C(C)C)C(C)(O)C12O |
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InChI Identifier | InChI=1S/C16H28O6S/c1-10(2)5-6-12-14(3,18)16(20)13(22-4)11(17)7-8-15(16,19)9-23(12)21/h5,11-13,17-20H,6-9H2,1-4H3 |
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InChI Key | GAHDIKVGKILHLJ-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 thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thianes |
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Sub Class | Not Available |
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Direct Parent | Thianes |
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Alternative Parents | |
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Substituents | - Thiane
- Tertiary alcohol
- Cyclic alcohol
- Sulfoxide
- Secondary alcohol
- Sulfinyl compound
- Polyol
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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