| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-07 13:11:18 UTC |
|---|
| Updated at | 2022-09-07 13:11:18 UTC |
|---|
| NP-MRD ID | NP0250379 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1r,2s,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-2,8-bis(acetyloxy)-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethyl acetate |
|---|
| Description | [(1R,2S,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-2,8-bis(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (1r,2s,5s,6r,8s,8ar)-5-[(2s,3as,5r,6ar)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-2,8-bis(acetyloxy)-5,6-dimethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxiran]-8a-ylmethyl acetate is found in Volkameria inermis. Based on a literature review very few articles have been published on [(1R,2S,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-2,8-bis(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetate. |
|---|
| Structure | C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)C(CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C[C@H](O)O[C@H]2O1 InChI=1S/C26H38O10/c1-13-8-21(34-16(4)29)25(11-31-14(2)27)18(6-7-19(33-15(3)28)26(25)12-32-26)24(13,5)20-9-17-10-22(30)36-23(17)35-20/h13,17-23,30H,6-12H2,1-5H3/t13-,17+,18?,19+,20+,21+,22-,23-,24+,25+,26-/m1/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| [(1R,2S,5S,6R,8S,8AR)-5-[(2S,3as,5R,6ar)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-2,8-bis(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetic acid | Generator |
|
|---|
| Chemical Formula | C26H38O10 |
|---|
| Average Mass | 510.5800 Da |
|---|
| Monoisotopic Mass | 510.24650 Da |
|---|
| IUPAC Name | [(1R,2S,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-2,8-bis(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetate |
|---|
| Traditional Name | (1R,2S,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-hydroxy-hexahydrofuro[2,3-b]furan-2-yl]-2,8-bis(acetyloxy)-5,6-dimethyl-hexahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-ylmethyl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)C(CC[C@H](OC(C)=O)[C@]22CO2)[C@@]1(C)[C@@H]1C[C@H]2C[C@H](O)O[C@H]2O1 |
|---|
| InChI Identifier | InChI=1S/C26H38O10/c1-13-8-21(34-16(4)29)25(11-31-14(2)27)18(6-7-19(33-15(3)28)26(25)12-32-26)24(13,5)20-9-17-10-22(30)36-23(17)35-20/h13,17-23,30H,6-12H2,1-5H3/t13-,17+,18?,19+,20+,21+,22-,23-,24+,25+,26-/m1/s1 |
|---|
| InChI Key | CVAFGEMJUHEQAJ-NLUXBVBPSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Tricarboxylic acids and derivatives |
|---|
| Direct Parent | Tricarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Tricarboxylic acid or derivatives
- Furofuran
- Tetrahydrofuran
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|