| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-10 08:01:53 UTC |
|---|
| Updated at | 2022-09-10 08:01:53 UTC |
|---|
| NP-MRD ID | NP0297570 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (11r)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-en-1-yl)-11h-1-oxatetracen-6-one |
|---|
| Description | (11R)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-en-1-yl)-6,11-dihydro-2H-1-oxatetracen-6-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on (11R)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-en-1-yl)-6,11-dihydro-2H-1-oxatetracen-6-one. |
|---|
| Structure | CC(C)=CCC1=C(C)C=C(O)C2=C1[C@@H](O)C1=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C1C2=O InChI=1S/C30H34O5/c1-15(2)8-10-18-17(5)14-21(31)24-22(18)27(33)23-19(11-9-16(3)4)29-20(12-13-30(6,7)35-29)26(32)25(23)28(24)34/h8-9,12-14,27,31-33H,10-11H2,1-7H3/t27-/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C30H34O5 |
|---|
| Average Mass | 474.5970 Da |
|---|
| Monoisotopic Mass | 474.24062 Da |
|---|
| IUPAC Name | (11R)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-en-1-yl)-6,11-dihydro-2H-1-oxatetracen-6-one |
|---|
| Traditional Name | (11R)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-en-1-yl)-11H-1-oxatetracen-6-one |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(C)=CCC1=C(C)C=C(O)C2=C1[C@@H](O)C1=C(CC=C(C)C)C3=C(C=CC(C)(C)O3)C(O)=C1C2=O |
|---|
| InChI Identifier | InChI=1S/C30H34O5/c1-15(2)8-10-18-17(5)14-21(31)24-22(18)27(33)23-19(11-9-16(3)4)29-20(12-13-30(6,7)35-29)26(32)25(23)28(24)34/h8-9,12-14,27,31-33H,10-11H2,1-7H3/t27-/m1/s1 |
|---|
| InChI Key | ZDTLFNOHFIIPHR-HHHXNRCGSA-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five 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 | Naphthopyrans |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Naphthopyrans |
|---|
| Alternative Parents | |
|---|
| Substituents | - Anthracene
- Naphthopyran
- 2,2-dimethyl-1-benzopyran
- Benzopyran
- 1-benzopyran
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Pyran
- Vinylogous acid
- Ketone
- Secondary alcohol
- Oxacycle
- Ether
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 | |
|---|