| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-09 19:44:15 UTC |
|---|
| Updated at | 2022-09-09 19:44:15 UTC |
|---|
| NP-MRD ID | NP0289516 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 3,28-dihydroxy-7,7-dimethyl-8-oxatetracyclo[24.2.2.0²,¹¹.0⁴,⁹]triaconta-1(28),2,4(9),5,10,26(30)-hexaene-27,29-dione |
|---|
| Description | 3,28-Dihydroxy-7,7-dimethyl-8-oxatetracyclo[24.2.2.0²,¹¹.0⁴,⁹]Triaconta-1(28),2,4(9),5,10,26(30)-hexaene-27,29-dione belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 3,28-Dihydroxy-7,7-dimethyl-8-oxatetracyclo[24.2.2.0²,¹¹.0⁴,⁹]Triaconta-1(28),2,4(9),5,10,26(30)-hexaene-27,29-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | CC1(C)OC2=CC3=C(C(O)=C2C=C1)C1=C(O)C(=O)C(CCCCCCCCCCCCCC3)=CC1=O InChI=1S/C31H40O5/c1-31(2)18-17-23-25(36-31)20-21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-19-24(32)27(26(21)29(23)34)30(35)28(22)33/h17-20,34-35H,3-16H2,1-2H3 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C31H40O5 |
|---|
| Average Mass | 492.6560 Da |
|---|
| Monoisotopic Mass | 492.28757 Da |
|---|
| IUPAC Name | 3,28-dihydroxy-7,7-dimethyl-8-oxatetracyclo[24.2.2.0²,¹¹.0⁴,⁹]triaconta-1(28),2(11),3,5,9,26(30)-hexaene-27,29-dione |
|---|
| Traditional Name | 3,28-dihydroxy-7,7-dimethyl-8-oxatetracyclo[24.2.2.0²,¹¹.0⁴,⁹]triaconta-1(28),2(11),3,5,9,26(30)-hexaene-27,29-dione |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC1(C)OC2=CC3=C(C(O)=C2C=C1)C1=C(O)C(=O)C(CCCCCCCCCCCCCC3)=CC1=O |
|---|
| InChI Identifier | InChI=1S/C31H40O5/c1-31(2)18-17-23-25(36-31)20-21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-19-24(32)27(26(21)29(23)34)30(35)28(22)33/h17-20,34-35H,3-16H2,1-2H3 |
|---|
| InChI Key | RKYVIIQJUFYWPI-UHFFFAOYSA-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 | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Benzopyrans |
|---|
| Sub Class | 1-benzopyrans |
|---|
| Direct Parent | 2,2-dimethyl-1-benzopyrans |
|---|
| Alternative Parents | |
|---|
| Substituents | - 2,2-dimethyl-1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Vinylogous acid
- Ketone
- Oxacycle
- Ether
- Enol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic 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 | |
|---|