Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 22:54:22 UTC |
---|
Updated at | 2022-09-06 22:54:22 UTC |
---|
NP-MRD ID | NP0239331 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 1-[(9r,10s)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-9h,10h-pyrano[2,3-h]chromen-6-yl]ethanone |
---|
Description | 1-[(9R,10S)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-6-yl]ethan-1-one belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Based on a literature review very few articles have been published on 1-[(9R,10S)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-6-yl]ethan-1-one. |
---|
Structure | COC1=C2C=CC(C)(C)OC2=C2[C@H](O)[C@@H](O)C(C)(C)OC2=C1C(C)=O InChI=1S/C19H24O6/c1-9(20)11-14(23-6)10-7-8-18(2,3)24-15(10)12-13(21)17(22)19(4,5)25-16(11)12/h7-8,13,17,21-22H,1-6H3/t13-,17+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C19H24O6 |
---|
Average Mass | 348.3950 Da |
---|
Monoisotopic Mass | 348.15729 Da |
---|
IUPAC Name | 1-[(9R,10S)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-6-yl]ethan-1-one |
---|
Traditional Name | 1-[(9R,10S)-9,10-dihydroxy-5-methoxy-2,2,8,8-tetramethyl-9H,10H-pyrano[2,3-h]chromen-6-yl]ethanone |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C2C=CC(C)(C)OC2=C2[C@H](O)[C@@H](O)C(C)(C)OC2=C1C(C)=O |
---|
InChI Identifier | InChI=1S/C19H24O6/c1-9(20)11-14(23-6)10-7-8-18(2,3)24-15(10)12-13(21)17(22)19(4,5)25-16(11)12/h7-8,13,17,21-22H,1-6H3/t13-,17+/m0/s1 |
---|
InChI Key | PJFMAVCICXWQJU-SUMWQHHRSA-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 |
| Show more...
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzopyrans |
---|
Sub Class | 1-benzopyrans |
---|
Direct Parent | Pyranochromenes |
---|
Alternative Parents | |
---|
Substituents | - Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Acetophenone
- Anisole
- Aryl ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- Benzenoid
- Secondary alcohol
- Ketone
- 1,2-diol
- Ether
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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 | |
---|