Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 22:56:47 UTC |
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Updated at | 2022-09-04 22:56:47 UTC |
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NP-MRD ID | NP0203479 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (2r)-2-[(1r,6r)-4-[(1r,3'r,4ar,5r,8ar)-1-(furan-3-yl)-8a-methyl-3,6-dioxo-tetrahydro-1h-spiro[2-benzopyran-5,2'-oxiran]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetate |
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Description | Methyl (2R)-2-[(1R,6R)-4-[(1R,3'R,4aR,5R,8aR)-1-(furan-3-yl)-8a-methyl-3,6-dioxo-octahydrospiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetate belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. methyl (2r)-2-[(1r,6r)-4-[(1r,3'r,4ar,5r,8ar)-1-(furan-3-yl)-8a-methyl-3,6-dioxo-tetrahydro-1h-spiro[2-benzopyran-5,2'-oxiran]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetate is found in Guarea kunthiana. Based on a literature review very few articles have been published on methyl (2R)-2-[(1R,6R)-4-[(1R,3'R,4aR,5R,8aR)-1-(furan-3-yl)-8a-methyl-3,6-dioxo-octahydrospiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetate. |
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Structure | COC(=O)[C@H](OC(C)=O)[C@@H]1[C@@H](C)C(=O)C(=CC1(C)C)[C@H]1O[C@]11[C@@H]2CC(=O)O[C@@H](C3=COC=C3)[C@]2(C)CCC1=O InChI=1S/C29H34O10/c1-14-21(23(26(34)35-6)37-15(2)30)27(3,4)12-17(22(14)33)25-29(39-25)18-11-20(32)38-24(16-8-10-36-13-16)28(18,5)9-7-19(29)31/h8,10,12-14,18,21,23-25H,7,9,11H2,1-6H3/t14-,18-,21+,23-,24+,25-,28-,29+/m1/s1 |
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Synonyms | Value | Source |
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Methyl (2R)-2-[(1R,6R)-4-[(1R,3'r,4ar,5R,8ar)-1-(furan-3-yl)-8a-methyl-3,6-dioxo-octahydrospiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetic acid | Generator |
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Chemical Formula | C29H34O10 |
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Average Mass | 542.5810 Da |
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Monoisotopic Mass | 542.21520 Da |
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IUPAC Name | methyl (2R)-2-[(1R,6R)-4-[(1R,3'R,4aR,5R,8aR)-1-(furan-3-yl)-8a-methyl-3,6-dioxo-octahydrospiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetate |
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Traditional Name | (R)-(methyl [(1R,6R)-4-[(1R,3'R,4aR,5R,8aR)-1-(furan-3-yl)-8a-methyl-3,6-dioxo-tetrahydro-1H-spiro[2-benzopyran-5,2'-oxirane]-3'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl](acetyloxy)acetate) |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@H](OC(C)=O)[C@@H]1[C@@H](C)C(=O)C(=CC1(C)C)[C@H]1O[C@]11[C@@H]2CC(=O)O[C@@H](C3=COC=C3)[C@]2(C)CCC1=O |
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InChI Identifier | InChI=1S/C29H34O10/c1-14-21(23(26(34)35-6)37-15(2)30)27(3,4)12-17(22(14)33)25-29(39-25)18-11-20(32)38-24(16-8-10-36-13-16)28(18,5)9-7-19(29)31/h8,10,12-14,18,21,23-25H,7,9,11H2,1-6H3/t14-,18-,21+,23-,24+,25-,28-,29+/m1/s1 |
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InChI Key | RDWDRHPKSXHCRK-SHNQNJQCSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | Not Available |
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Direct Parent | Benzopyrans |
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Alternative Parents | |
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Substituents | - Benzopyran
- Tricarboxylic acid or derivatives
- Cyclohexenone
- Delta valerolactone
- Delta_valerolactone
- Oxane
- Heteroaromatic compound
- Furan
- Methyl ester
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Lactone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- 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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