| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-10 10:08:01 UTC |
|---|
| Updated at | 2022-09-10 10:08:01 UTC |
|---|
| NP-MRD ID | NP0298708 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | [(1r,2r,6r,7s,8s,11r)-11-isopropyl-6,7-dimethyl-9,10-dioxatricyclo[6.2.1.0²,⁶]undec-4-en-5-yl]methanol |
|---|
| Description | [(1R,2R,6R,7S,8S,11R)-6,7-dimethyl-11-(propan-2-yl)-9,10-dioxatricyclo[6.2.1.0²,⁶]Undec-4-en-5-yl]methanol belongs to the class of organic compounds known as 1,2-dioxolanes. These are organic compounds containing 1,2-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 2. [(1r,2r,6r,7s,8s,11r)-11-isopropyl-6,7-dimethyl-9,10-dioxatricyclo[6.2.1.0²,⁶]undec-4-en-5-yl]methanol is found in Dendrobium findlayanum. Based on a literature review very few articles have been published on [(1R,2R,6R,7S,8S,11R)-6,7-dimethyl-11-(propan-2-yl)-9,10-dioxatricyclo[6.2.1.0²,⁶]Undec-4-en-5-yl]methanol. |
|---|
| Structure | CC(C)[C@H]1[C@@H]2OO[C@H]1[C@@H](C)[C@]1(C)[C@H]2CC=C1CO InChI=1S/C15H24O3/c1-8(2)12-13-9(3)15(4)10(7-16)5-6-11(15)14(12)18-17-13/h5,8-9,11-14,16H,6-7H2,1-4H3/t9-,11+,12-,13+,14-,15+/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C15H24O3 |
|---|
| Average Mass | 252.3540 Da |
|---|
| Monoisotopic Mass | 252.17254 Da |
|---|
| IUPAC Name | [(1R,2R,6R,7S,8S,11R)-6,7-dimethyl-11-(propan-2-yl)-9,10-dioxatricyclo[6.2.1.0^{2,6}]undec-4-en-5-yl]methanol |
|---|
| Traditional Name | [(1R,2R,6R,7S,8S,11R)-11-isopropyl-6,7-dimethyl-9,10-dioxatricyclo[6.2.1.0^{2,6}]undec-4-en-5-yl]methanol |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(C)[C@H]1[C@@H]2OO[C@H]1[C@@H](C)[C@]1(C)[C@H]2CC=C1CO |
|---|
| InChI Identifier | InChI=1S/C15H24O3/c1-8(2)12-13-9(3)15(4)10(7-16)5-6-11(15)14(12)18-17-13/h5,8-9,11-14,16H,6-7H2,1-4H3/t9-,11+,12-,13+,14-,15+/m1/s1 |
|---|
| InChI Key | AWPXUZMSXIWNBY-GMYVJYGYSA-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 1,2-dioxolanes. These are organic compounds containing 1,2-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 2. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Dioxolanes |
|---|
| Sub Class | 1,2-dioxolanes |
|---|
| Direct Parent | 1,2-dioxolanes |
|---|
| Alternative Parents | |
|---|
| Substituents | - Ortho-dioxolane
- Dialkyl peroxide
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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 | |
|---|