Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 14:18:37 UTC |
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Updated at | 2022-09-12 14:18:37 UTC |
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NP-MRD ID | NP0329691 |
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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,2r)-2-[(1s,4as,6r,8as)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-tetrahydro-1h-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetate |
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Description | Methyl (2R)-2-[(1R,2R)-2-[(1R,4aS,6R,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-octahydro-1H-2-benzopyran-6-yl]-2,6,6-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,2r)-2-[(1s,4as,6r,8as)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-tetrahydro-1h-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetate is found in Lansium domesticum. Based on a literature review very few articles have been published on methyl (2R)-2-[(1R,2R)-2-[(1R,4aS,6R,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-octahydro-1H-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetate. |
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Structure | COC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](OC(=O)C[C@]2(O)C1=C)C1=COC=C1 InChI=1S/C29H36O9/c1-16-19(8-12-28(6)24(18-10-13-36-15-18)38-21(32)14-29(16,28)34)27(5)11-9-20(31)26(3,4)23(27)22(25(33)35-7)37-17(2)30/h9-11,13,15,19,22-24,34H,1,8,12,14H2,2-7H3/t19-,22+,23-,24-,27+,28-,29-/m0/s1 |
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Synonyms | Value | Source |
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Methyl (2R)-2-[(1R,2R)-2-[(1R,4as,6R,8as)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-octahydro-1H-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetic acid | Generator |
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Chemical Formula | C29H36O9 |
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Average Mass | 528.5980 Da |
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Monoisotopic Mass | 528.23593 Da |
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IUPAC Name | methyl (2R)-2-[(1R,2R)-2-[(1R,4aS,6R,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-octahydro-1H-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-(acetyloxy)acetate |
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Traditional Name | (R)-(methyl [(1R,2R)-2-[(1R,4aS,6R,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-tetrahydro-1H-2-benzopyran-6-yl]-2,6,6-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]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](OC(=O)C[C@]2(O)C1=C)C1=COC=C1 |
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InChI Identifier | InChI=1S/C29H36O9/c1-16-19(8-12-28(6)24(18-10-13-36-15-18)38-21(32)14-29(16,28)34)27(5)11-9-20(31)26(3,4)23(27)22(25(33)35-7)37-17(2)30/h9-11,13,15,19,22-24,34H,1,8,12,14H2,2-7H3/t19-,22+,23-,24-,27+,28-,29-/m0/s1 |
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InChI Key | VTJUVXVINSZWCE-AOTPXYBKSA-N |
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Experimental Spectra |
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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
- Cyclic alcohol
- Heteroaromatic compound
- Methyl ester
- Tertiary alcohol
- Furan
- Carboxylic acid ester
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- 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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