Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:00:23 UTC |
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Updated at | 2022-09-12 03:00:23 UTC |
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NP-MRD ID | NP0323527 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,5,8a-trimethyl-3h,3ah,4h,9h,9ah-naphtho[2,3-b]furan-2,6-dione |
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Description | 3,5,8A-trimethyl-2H,3H,3aH,4H,6H,8aH,9H,9aH-naphtho[2,3-b]furan-2,6-dione belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. 3,5,8A-trimethyl-2H,3H,3aH,4H,6H,8aH,9H,9aH-naphtho[2,3-b]furan-2,6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C2CC3=C(C)C(=O)C=CC3(C)CC2OC1=O InChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,8,10,13H,6-7H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H18O3 |
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Average Mass | 246.3060 Da |
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Monoisotopic Mass | 246.12559 Da |
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IUPAC Name | 3,5,8a-trimethyl-2H,3H,3aH,4H,6H,8aH,9H,9aH-naphtho[2,3-b]furan-2,6-dione |
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Traditional Name | 3,5,8a-trimethyl-3H,3aH,4H,9H,9aH-naphtho[2,3-b]furan-2,6-dione |
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CAS Registry Number | Not Available |
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SMILES | CC1C2CC3=C(C)C(=O)C=CC3(C)CC2OC1=O |
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InChI Identifier | InChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,8,10,13H,6-7H2,1-3H3 |
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InChI Key | IAFLATQAKKHUAC-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Eudesmanolides, secoeudesmanolides, and derivatives |
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Alternative Parents | |
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Substituents | - Eudesmanolide
- Sesquiterpenoid
- Naphthofuran
- Gamma butyrolactone
- Tetrahydrofuran
- Cyclic ketone
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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