Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-08 03:54:48 UTC |
---|
Updated at | 2022-09-08 03:54:48 UTC |
---|
NP-MRD ID | NP0261460 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {4,12,12-trimethyl-5-oxatricyclo[9.1.0.0⁴,⁶]dodec-9-en-9-yl}methaneperoxol |
---|
Description | {4,12,12-Trimethyl-5-oxatricyclo[9.1.0.0⁴,⁶]Dodec-9-en-9-yl}methaneperoxol belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-. {4,12,12-trimethyl-5-oxatricyclo[9.1.0.0⁴,⁶]dodec-9-en-9-yl}methaneperoxol is found in Anthopleura nigrescens. {4,12,12-Trimethyl-5-oxatricyclo[9.1.0.0⁴,⁶]Dodec-9-en-9-yl}methaneperoxol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1(C)C2CCC3(C)OC3CCC(COO)=CC12 InChI=1S/C15H24O3/c1-14(2)11-6-7-15(3)13(18-15)5-4-10(9-17-16)8-12(11)14/h8,11-13,16H,4-7,9H2,1-3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H24O3 |
---|
Average Mass | 252.3540 Da |
---|
Monoisotopic Mass | 252.17254 Da |
---|
IUPAC Name | {4,12,12-trimethyl-5-oxatricyclo[9.1.0.0⁴,⁶]dodec-9-en-9-yl}methaneperoxol |
---|
Traditional Name | {4,12,12-trimethyl-5-oxatricyclo[9.1.0.0⁴,⁶]dodec-9-en-9-yl}methaneperoxol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1(C)C2CCC3(C)OC3CCC(COO)=CC12 |
---|
InChI Identifier | InChI=1S/C15H24O3/c1-14(2)11-6-7-15(3)13(18-15)5-4-10(9-17-16)8-12(11)14/h8,11-13,16H,4-7,9H2,1-3H3 |
---|
InChI Key | WMKOXLOLBDIFPW-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 | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organic hydroperoxides |
---|
Sub Class | Not Available |
---|
Direct Parent | Organic hydroperoxides |
---|
Alternative Parents | |
---|
Substituents | - Hydroperoxide
- Alkyl hydroperoxide
- Oxacycle
- Organoheterocyclic compound
- Peroxol
- Ether
- Oxirane
- Dialkyl ether
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
---|