| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 15:14:43 UTC |
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| Updated at | 2022-09-05 15:14:43 UTC |
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| NP-MRD ID | NP0215579 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate |
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| Description | 11'-(Furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-2,6-dihydro-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]Pentadecane]-3'-yl acetate 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. 11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate is found in Carapa procera. 11'-(Furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-2,6-dihydro-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]Pentadecane]-3'-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(=O)OC1CC2(C=CC(=O)OC2(C)C)C(C)(O)C2C(O)CC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 InChI=1S/C28H34O10/c1-14(29)35-17-12-27(9-7-18(31)37-23(27,2)3)26(6,33)19-16(30)11-24(4)20(15-8-10-34-13-15)36-22(32)21-28(24,38-21)25(17,19)5/h7-10,13,16-17,19-21,30,33H,11-12H2,1-6H3 |
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| Synonyms | | Value | Source |
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| 11'-(Furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-2,6-dihydro-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0,.0,]pentadecane]-3'-yl acetic acid | Generator | | 11'-(Furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-2,6-dihydro-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3'-yl acetic acid | Generator |
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| Chemical Formula | C28H34O10 |
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| Average Mass | 530.5700 Da |
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| Monoisotopic Mass | 530.21520 Da |
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| IUPAC Name | 11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-2,6-dihydro-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3'-yl acetate |
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| Traditional Name | 11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecane]-3'-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC1CC2(C=CC(=O)OC2(C)C)C(C)(O)C2C(O)CC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 |
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| InChI Identifier | InChI=1S/C28H34O10/c1-14(29)35-17-12-27(9-7-18(31)37-23(27,2)3)26(6,33)19-16(30)11-24(4)20(15-8-10-34-13-15)36-22(32)21-28(24,38-21)25(17,19)5/h7-10,13,16-17,19-21,30,33H,11-12H2,1-6H3 |
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| InChI Key | GBXAXLQNUOSFQJ-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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 |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthopyrans |
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| Sub Class | Not Available |
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| Direct Parent | Naphthopyrans |
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| Alternative Parents | |
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| Substituents | - Naphthopyran
- Naphthalene
- Tricarboxylic acid or derivatives
- 1,4-dioxepane
- Delta valerolactone
- Dihydropyranone
- Dioxepane
- Delta_valerolactone
- Oxane
- Pyran
- Cyclic alcohol
- Heteroaromatic compound
- Furan
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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