| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2020-12-09 00:32:00 UTC |
|---|
| Updated at | 2021-07-15 16:45:49 UTC |
|---|
| NP-MRD ID | NP0003218 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | F-11334-A2 |
|---|
| Provided By | NPAtlas |
|---|
| Description | F-11334-A2 is found in Acremonium and Acremonium murorum (Corda)W.Gams SANK 20793. Based on a literature review very few articles have been published on 2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-ol. |
|---|
| Structure | [H]OC1=C([H])C([H])=C2O[C@]([H])(C([H])([H])C2=C1[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C11H14O3/c1-11(2,13)10-6-7-5-8(12)3-4-9(7)14-10/h3-5,10,12-13H,6H2,1-2H3/t10-/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C11H14O3 |
|---|
| Average Mass | 194.2300 Da |
|---|
| Monoisotopic Mass | 194.09429 Da |
|---|
| IUPAC Name | (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-ol |
|---|
| Traditional Name | (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-ol |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(C)(O)C1CC2=C(O1)C=CC(O)=C2 |
|---|
| InChI Identifier | InChI=1S/C11H14O3/c1-11(2,13)10-6-7-5-8(12)3-4-9(7)14-10/h3-5,10,12-13H,6H2,1-2H3 |
|---|
| InChI Key | RKKRVILMZZPTOV-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | | Species Name | Source | Reference |
|---|
| Acremonium | NPAtlas | | | Acremonium murorum (Corda)W.Gams SANK 20793 | Fungi | |
|
|---|
| Chemical Taxonomy |
|---|
| Description | This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Coumarans |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Coumarans |
|---|
| Alternative Parents | |
|---|
| Substituents | - Coumaran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Tertiary alcohol
- Oxacycle
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | |
|---|