Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 10:30:44 UTC |
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Updated at | 2022-09-12 10:30:44 UTC |
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NP-MRD ID | NP0327699 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,7-dihydroxy-1-(1-hydroxypropan-2-yl)-5,8a,10a-trimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione |
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Description | 2,7-Dihydroxy-1-(1-hydroxypropan-2-yl)-5,8a,10a-trimethyl-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulene-3,6-dione 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. Based on a literature review very few articles have been published on 2,7-dihydroxy-1-(1-hydroxypropan-2-yl)-5,8a,10a-trimethyl-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulene-3,6-dione. |
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Structure | CC(CO)C1=C(O)C(=O)C2=CC3=C(C)C(=O)C(O)CC3(C)CCC12C InChI=1S/C20H26O5/c1-10(9-21)15-18(25)17(24)13-7-12-11(2)16(23)14(22)8-19(12,3)5-6-20(13,15)4/h7,10,14,21-22,25H,5-6,8-9H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O5 |
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Average Mass | 346.4230 Da |
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Monoisotopic Mass | 346.17802 Da |
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IUPAC Name | 2,7-dihydroxy-1-(1-hydroxypropan-2-yl)-5,8a,10a-trimethyl-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulene-3,6-dione |
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Traditional Name | 2,7-dihydroxy-1-(1-hydroxypropan-2-yl)-5,8a,10a-trimethyl-7H,8H,9H,10H-cyclohexa[f]azulene-3,6-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(CO)C1=C(O)C(=O)C2=CC3=C(C)C(=O)C(O)CC3(C)CCC12C |
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InChI Identifier | InChI=1S/C20H26O5/c1-10(9-21)15-18(25)17(24)13-7-12-11(2)16(23)14(22)8-19(12,3)5-6-20(13,15)4/h7,10,14,21-22,25H,5-6,8-9H2,1-4H3 |
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InChI Key | XUINLCMVOIWOKB-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
- Secondary alcohol
- Enol
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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