Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:03:29 UTC |
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Updated at | 2022-09-04 00:03:29 UTC |
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NP-MRD ID | NP0184828 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,3-bis(acetyloxy)-5-hydroxy-5-isopropyl-2a,7a-dimethyl-hexahydro-1ah-azuleno[5,6-b]oxiren-6-yl 3,4-dimethoxybenzoate |
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Description | AC1NA4M6 belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 2,3-bis(acetyloxy)-5-hydroxy-5-isopropyl-2a,7a-dimethyl-hexahydro-1ah-azuleno[5,6-b]oxiren-6-yl 3,4-dimethoxybenzoate is found in Ferula ovina. AC1NA4M6 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(C=C1OC)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)C(CC(O)(C(C)C)C12)OC(C)=O InChI=1S/C28H38O10/c1-14(2)28(32)13-21(35-15(3)29)27(6)22(28)20(12-26(5)23(38-26)24(27)36-16(4)30)37-25(31)17-9-10-18(33-7)19(11-17)34-8/h9-11,14,20-24,32H,12-13H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H38O10 |
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Average Mass | 534.6020 Da |
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Monoisotopic Mass | 534.24650 Da |
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IUPAC Name | 2,3-bis(acetyloxy)-5-hydroxy-2a,7a-dimethyl-5-(propan-2-yl)-decahydroazuleno[5,6-b]oxiren-6-yl 3,4-dimethoxybenzoate |
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Traditional Name | 2,3-bis(acetyloxy)-5-hydroxy-5-isopropyl-2a,7a-dimethyl-hexahydro-1aH-azuleno[5,6-b]oxiren-6-yl 3,4-dimethoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1OC)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)C(CC(O)(C(C)C)C12)OC(C)=O |
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InChI Identifier | InChI=1S/C28H38O10/c1-14(2)28(32)13-21(35-15(3)29)27(6)22(28)20(12-26(5)23(38-26)24(27)36-16(4)30)37-25(31)17-9-10-18(33-7)19(11-17)34-8/h9-11,14,20-24,32H,12-13H2,1-8H3 |
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InChI Key | APNKRJCAWWCGNV-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | P-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - P-methoxybenzoic acid or derivatives
- M-methoxybenzoic acid or derivatives
- Benzoate ester
- O-dimethoxybenzene
- Dimethoxybenzene
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Anisole
- Benzoyl
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Dialkyl ether
- Oxirane
- Ether
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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