Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 00:03:23 UTC |
---|
Updated at | 2022-09-10 00:03:23 UTC |
---|
NP-MRD ID | NP0292496 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1s,2s,3s,6r,7s,8s,9s,10r)-7-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-2,7-dimethyl-4,11,14-trioxapentacyclo[7.3.2.1³,⁶.0²,⁸.0¹⁰,¹²]pentadecane-5,13-dione |
---|
Description | (1S,2S,3S,6R,7S,8S,9S,10R)-7-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-2,7-dimethyl-4,11,14-trioxapentacyclo[7.3.2.1³,⁶.0²,⁸.0¹⁰,¹²]Pentadecane-5,13-dione belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on (1S,2S,3S,6R,7S,8S,9S,10R)-7-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-2,7-dimethyl-4,11,14-trioxapentacyclo[7.3.2.1³,⁶.0²,⁸.0¹⁰,¹²]Pentadecane-5,13-dione. |
---|
Structure | C[C@@]1(CC(=O)C2=COC=C2)[C@H]2C[C@H](OC2=O)[C@]2(C)[C@H]1[C@@H]1OC(=O)[C@@]2(O)C2O[C@H]12 InChI=1S/C20H20O8/c1-18(6-10(21)8-3-4-25-7-8)9-5-11(26-16(9)22)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9,11-15,24H,5-6H2,1-2H3/t9-,11-,12+,13+,14-,15?,18+,19+,20-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H20O8 |
---|
Average Mass | 388.3720 Da |
---|
Monoisotopic Mass | 388.11582 Da |
---|
IUPAC Name | (1S,2S,3S,6R,7S,8S,9S,10R)-7-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-2,7-dimethyl-4,11,14-trioxapentacyclo[7.3.2.1^{3,6}.0^{2,8}.0^{10,12}]pentadecane-5,13-dione |
---|
Traditional Name | (1S,2S,3S,6R,7S,8S,9S,10R)-7-[2-(furan-3-yl)-2-oxoethyl]-1-hydroxy-2,7-dimethyl-4,11,14-trioxapentacyclo[7.3.2.1^{3,6}.0^{2,8}.0^{10,12}]pentadecane-5,13-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@]1(CC(=O)C2=COC=C2)[C@H]2C[C@H](OC2=O)[C@]2(C)[C@H]1[C@@H]1OC(=O)[C@@]2(O)C2O[C@H]12 |
---|
InChI Identifier | InChI=1S/C20H20O8/c1-18(6-10(21)8-3-4-25-7-8)9-5-11(26-16(9)22)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9,11-15,24H,5-6H2,1-2H3/t9-,11-,12+,13+,14-,15?,18+,19+,20-/m0/s1 |
---|
InChI Key | KHMPUQOQGWYVMN-UYXJJACWSA-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 aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbonyl compounds |
---|
Direct Parent | Aryl alkyl ketones |
---|
Alternative Parents | |
---|
Substituents | - Aryl alkyl ketone
- Caprolactone
- Oxepane
- Delta_valerolactone
- Dioxepane
- Delta valerolactone
- 1,4-dioxepane
- Oxane
- Gamma butyrolactone
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Furan
- Cyclic alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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 | |
---|