Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 23:03:18 UTC |
---|
Updated at | 2022-09-06 23:03:18 UTC |
---|
NP-MRD ID | NP0239449 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate |
---|
Description | 4-Hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]Tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 4-Hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]Tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CCC(C)CC(C)CC(O)(CO)C(=O)OC1CCC(C)C2(C)CC3C(=C)COC3(O)C3OC123 InChI=1S/C26H42O7/c1-7-15(2)10-16(3)11-24(29,14-27)22(28)32-20-9-8-18(5)23(6)12-19-17(4)13-31-26(19,30)21-25(20,23)33-21/h15-16,18-21,27,29-30H,4,7-14H2,1-3,5-6H3 |
---|
Synonyms | Value | Source |
---|
4-Hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0,.0,]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoic acid | Generator | 4-Hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoic acid | Generator |
|
---|
Chemical Formula | C26H42O7 |
---|
Average Mass | 466.6150 Da |
---|
Monoisotopic Mass | 466.29305 Da |
---|
IUPAC Name | 4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate |
---|
Traditional Name | 4-hydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC(C)CC(C)CC(O)(CO)C(=O)OC1CCC(C)C2(C)CC3C(=C)COC3(O)C3OC123 |
---|
InChI Identifier | InChI=1S/C26H42O7/c1-7-15(2)10-16(3)11-24(29,14-27)22(28)32-20-9-8-18(5)23(6)12-19-17(4)13-31-26(19,30)21-25(20,23)33-21/h15-16,18-21,27,29-30H,4,7-14H2,1-3,5-6H3 |
---|
InChI Key | MMGJJGNQFININV-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 |
| 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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Naphthofurans |
---|
Sub Class | Not Available |
---|
Direct Parent | Naphthofurans |
---|
Alternative Parents | |
---|
Substituents | - Naphthofuran
- Fatty alcohol
- Beta-hydroxy acid
- Fatty acid ester
- Oxepane
- Fatty acyl
- Hydroxy acid
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- 1,2-diol
- Carboxylic acid ester
- Hemiacetal
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Primary alcohol
- 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 | |
---|