| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 02:59:47 UTC |
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| Updated at | 2022-04-29 02:59:47 UTC |
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| NP-MRD ID | NP0081932 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7,8-Dehydrocyclospongiaquinone |
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| Description | (5AS,7aS,11aS)-2-methoxy-5a,8,8,11a-tetramethyl-4,5a,6,7,7a,8,9,10,11,11a-decahydro-1H-5-oxatetraphene-1,4-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 7,8-Dehydrocyclospongiaquinone is found in Dactylospongia elegans. Based on a literature review very few articles have been published on (5aS,7aS,11aS)-2-methoxy-5a,8,8,11a-tetramethyl-4,5a,6,7,7a,8,9,10,11,11a-decahydro-1H-5-oxatetraphene-1,4-dione. |
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| Structure | COC1=CC(=O)C2=C(C=C3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)O2)C1=O InChI=1S/C22H28O4/c1-20(2)8-6-9-21(3)16(20)7-10-22(4)17(21)11-13-18(24)15(25-5)12-14(23)19(13)26-22/h11-12,16H,6-10H2,1-5H3/t16-,21-,22-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C22H28O4 |
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| Average Mass | 356.4620 Da |
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| Monoisotopic Mass | 356.19876 Da |
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| IUPAC Name | (5aS,7aS,11aS)-2-methoxy-5a,8,8,11a-tetramethyl-4,5a,6,7,7a,8,9,10,11,11a-decahydro-1H-5-oxatetraphene-1,4-dione |
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| Traditional Name | (5aS,7aS,11aS)-2-methoxy-5a,8,8,11a-tetramethyl-6,7,7a,9,10,11-hexahydro-5-oxatetraphene-1,4-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(=O)C2=C(C=C3[C@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)O2)C1=O |
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| InChI Identifier | InChI=1S/C22H28O4/c1-20(2)8-6-9-21(3)16(20)7-10-22(4)17(21)11-13-18(24)15(25-5)12-14(23)19(13)26-22/h11-12,16H,6-10H2,1-5H3/t16-,21-,22-/m0/s1 |
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| InChI Key | LMDTYKJLQXMNMD-SSKFGXFMSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthopyrans |
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| Sub Class | Not Available |
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| Direct Parent | Naphthopyrans |
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| Alternative Parents | |
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| Substituents | - Naphthopyran
- Naphthalene
- Pyran
- Vinylogous ester
- Ketone
- Oxacycle
- 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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