Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 01:02:30 UTC |
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Updated at | 2022-09-06 01:02:30 UTC |
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NP-MRD ID | NP0223051 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1',7'-dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0³,⁸]undecane]-5',9'-diene-1',7'-dicarboxylate |
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Description | 1',7'-Dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4H-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0³,⁸]Undecane]-5',9'-diene-1',7'-dicarboxylate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 1',7'-dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0³,⁸]undecane]-5',9'-diene-1',7'-dicarboxylate is found in Pseudopestalotiopsis theae. Based on a literature review very few articles have been published on 1',7'-dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4H-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0³,⁸]Undecane]-5',9'-diene-1',7'-dicarboxylate. |
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Structure | CCCCCCCC1=COC2(O)C3(Cl)C(OC)=CC(CC13C(=O)OC)(C(=O)OC)C21OC(=O)C2=C(O)C=C(C)C=C2O1 InChI=1S/C30H35ClO11/c1-6-7-8-9-10-11-18-15-40-29(36)28(31)21(37-3)14-26(24(34)38-4,16-27(18,28)25(35)39-5)30(29)41-20-13-17(2)12-19(32)22(20)23(33)42-30/h12-15,32,36H,6-11,16H2,1-5H3 |
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Synonyms | Value | Source |
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1',7'-Dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4H-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0,]undecane]-5',9'-diene-1',7'-dicarboxylic acid | Generator |
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Chemical Formula | C30H35ClO11 |
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Average Mass | 607.0500 Da |
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Monoisotopic Mass | 606.18679 Da |
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IUPAC Name | 1',7'-dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4H-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0^{3,8}]undecane]-5',9'-diene-1',7'-dicarboxylate |
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Traditional Name | 1',7'-dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxo-4'-oxaspiro[1,3-benzodioxine-2,2'-tricyclo[5.3.1.0^{3,8}]undecane]-5',9'-diene-1',7'-dicarboxylate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC1=COC2(O)C3(Cl)C(OC)=CC(CC13C(=O)OC)(C(=O)OC)C21OC(=O)C2=C(O)C=C(C)C=C2O1 |
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InChI Identifier | InChI=1S/C30H35ClO11/c1-6-7-8-9-10-11-18-15-40-29(36)28(31)21(37-3)14-26(24(34)38-4,16-27(18,28)25(35)39-5)30(29)41-20-13-17(2)12-19(32)22(20)23(33)42-30/h12-15,32,36H,6-11,16H2,1-5H3 |
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InChI Key | BFLCOAQRRKCNJI-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Benzenoid
- Pyran
- Vinylogous acid
- Methyl ester
- Cyclic alcohol
- Lactone
- Hemiacetal
- Halohydrin
- Chlorohydrin
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- 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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