Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 03:47:55 UTC |
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Updated at | 2022-09-10 03:47:55 UTC |
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NP-MRD ID | NP0295008 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,4r,4as,8as)-4-(acetyloxy)-2,5,5,8a-tetramethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxolan]-5'-ylideneacetic acid |
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Description | [(1R,2R,4aalpha,5'E)-2alpha,5,5,8abeta-Tetramethyl-4beta-acetoxy-4',5'-dihydrospiro[decalin-1,2'(3'H)-furan]-5'-ylidene]acetic acid belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. (1r,2r,4r,4as,8as)-4-(acetyloxy)-2,5,5,8a-tetramethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxolan]-5'-ylideneacetic acid is found in Vitex trifolia. Based on a literature review very few articles have been published on [(1R,2R,4aalpha,5'E)-2alpha,5,5,8abeta-Tetramethyl-4beta-acetoxy-4',5'-dihydrospiro[decalin-1,2'(3'H)-furan]-5'-ylidene]acetic acid. |
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Structure | C[C@@H]1C[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC\C(O1)=C/C(O)=O InChI=1S/C21H32O5/c1-13-11-16(25-14(2)22)18-19(3,4)8-6-9-20(18,5)21(13)10-7-15(26-21)12-17(23)24/h12-13,16,18H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16-,18+,20+,21-/m1/s1 |
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Synonyms | Value | Source |
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[(1R,2R,4Aalpha,5'e)-2a,5,5,8abeta-tetramethyl-4b-acetoxy-4',5'-dihydrospiro[decalin-1,2'(3'H)-furan]-5'-ylidene]acetate | Generator | [(1R,2R,4Aalpha,5'e)-2a,5,5,8abeta-tetramethyl-4b-acetoxy-4',5'-dihydrospiro[decalin-1,2'(3'H)-furan]-5'-ylidene]acetic acid | Generator | [(1R,2R,4Aalpha,5'e)-2alpha,5,5,8abeta-tetramethyl-4beta-acetoxy-4',5'-dihydrospiro[decalin-1,2'(3'H)-furan]-5'-ylidene]acetate | Generator | [(1R,2R,4Aalpha,5'e)-2α,5,5,8abeta-tetramethyl-4β-acetoxy-4',5'-dihydrospiro[decalin-1,2'(3'H)-furan]-5'-ylidene]acetate | Generator | [(1R,2R,4Aalpha,5'e)-2α,5,5,8abeta-tetramethyl-4β-acetoxy-4',5'-dihydrospiro[decalin-1,2'(3'H)-furan]-5'-ylidene]acetic acid | Generator |
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Chemical Formula | C21H32O5 |
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Average Mass | 364.4820 Da |
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Monoisotopic Mass | 364.22497 Da |
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IUPAC Name | 2-[(1R,2R,4R,4aS,8aS)-4-(acetyloxy)-2,5,5,8a-tetramethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolane]-5'-ylidene]acetic acid |
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Traditional Name | (1R,2R,4R,4aS,8aS)-4-(acetyloxy)-2,5,5,8a-tetramethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxolane]-5'-ylideneacetic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1C[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC\C(O1)=C/C(O)=O |
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InChI Identifier | InChI=1S/C21H32O5/c1-13-11-16(25-14(2)22)18-19(3,4)8-6-9-20(18,5)21(13)10-7-15(26-21)12-17(23)24/h12-13,16,18H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16-,18+,20+,21-/m1/s1 |
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InChI Key | IWSKYCJOAZZKEJ-OFFVNLDOSA-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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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 | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- Vinylogous ester
- Tetrahydrofuran
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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