| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 05:02:36 UTC |
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| Updated at | 2022-09-06 05:02:36 UTC |
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| NP-MRD ID | NP0226109 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-5,7a,7b-trimethyl-hexahydro-1ah-naphtho[1,2-b]oxiren-6-yl acetate |
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| Description | 5-[2-(Furan-3-yl)ethyl]-5-(hydroxymethyl)-1a,1b,4-trimethyl-decahydronaphtho[1,2-b]oxiren-3-yl acetate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 5-[2-(Furan-3-yl)ethyl]-5-(hydroxymethyl)-1a,1b,4-trimethyl-decahydronaphtho[1,2-b]oxiren-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1C(CC2(C)C(CCC3OC23C)C1(CO)CCC1=COC=C1)OC(C)=O InChI=1S/C22H32O5/c1-14-17(26-15(2)24)11-20(3)18(5-6-19-21(20,4)27-19)22(14,13-23)9-7-16-8-10-25-12-16/h8,10,12,14,17-19,23H,5-7,9,11,13H2,1-4H3 |
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| Synonyms | | Value | Source |
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| 5-[2-(Furan-3-yl)ethyl]-5-(hydroxymethyl)-1a,1b,4-trimethyl-decahydronaphtho[1,2-b]oxiren-3-yl acetic acid | Generator |
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| Chemical Formula | C22H32O5 |
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| Average Mass | 376.4930 Da |
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| Monoisotopic Mass | 376.22497 Da |
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| IUPAC Name | 5-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1a,1b,4-trimethyl-decahydronaphtho[1,2-b]oxiren-3-yl acetate |
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| Traditional Name | 5-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-1a,1b,4-trimethyl-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1C(CC2(C)C(CCC3OC23C)C1(CO)CCC1=COC=C1)OC(C)=O |
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| InChI Identifier | InChI=1S/C22H32O5/c1-14-17(26-15(2)24)11-20(3)18(5-6-19-21(20,4)27-19)22(14,13-23)9-7-16-8-10-25-12-16/h8,10,12,14,17-19,23H,5-7,9,11,13H2,1-4H3 |
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| InChI Key | VUDHZSKCNRKCBH-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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| Direct Parent | Colensane and clerodane diterpenoids |
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| Alternative Parents | |
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| Substituents | - Clerodane diterpenoid
- Oxepane
- Furan
- Heteroaromatic compound
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- 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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