Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 17:15:12 UTC |
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Updated at | 2022-09-08 17:15:12 UTC |
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NP-MRD ID | NP0271084 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1h,2h,3h,9bh-cyclopenta[a]naphthalene-4-carboxylate |
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Description | Methyl 4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalene-4-carboxylate belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Methyl 4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalene-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1(O)C(=O)C2=C(O)C=C(C)C=C2C2C(CCC12C)C(C)C InChI=1S/C20H26O5/c1-10(2)12-6-7-19(4)16(12)13-8-11(3)9-14(21)15(13)17(22)20(19,24)18(23)25-5/h8-10,12,16,21,24H,6-7H2,1-5H3 |
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Synonyms | Value | Source |
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Methyl 4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3ah,4H,5H,9BH-cyclopenta[a]naphthalene-4-carboxylic acid | Generator |
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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 | methyl 4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,9bH-cyclopenta[a]naphthalene-4-carboxylate |
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Traditional Name | methyl 4,6-dihydroxy-1-isopropyl-3a,8-dimethyl-5-oxo-1H,2H,3H,9bH-cyclopenta[a]naphthalene-4-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(O)C(=O)C2=C(O)C=C(C)C=C2C2C(CCC12C)C(C)C |
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InChI Identifier | InChI=1S/C20H26O5/c1-10(2)12-6-7-19(4)16(12)13-8-11(3)9-14(21)15(13)17(22)20(19,24)18(23)25-5/h8-10,12,16,21,24H,6-7H2,1-5H3 |
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InChI Key | NIVOQQYVGQDRLU-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 naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalenecarboxylic acids and derivatives |
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Direct Parent | Naphthalenecarboxylic acids |
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Alternative Parents | |
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Substituents | - 2-naphthalenecarboxylic acid
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Acyloin
- Tertiary alcohol
- Vinylogous acid
- Methyl ester
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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