3,6-Ditigloyloxytropan-7-ol
PubChem CID: 12960452
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| Compound Synonyms | 3,6-ditigloyloxytropan-7-ol, [6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate, 7159-86-6, 3alpha,6beta-Ditigloyloxytropan-7beta-ol, 7-Hydroxy-3,6-bis(tigloyloxy)tropane, CHEBI:169768, FRQMNJFBOJQRAQ-JMQWPVDRSA-N, 3,6-Ditigloyloxy-7-hydroxytropane, 7-Hydroxy-3,6-ditigloyloxytropane, 3,6,7-Tropanetriol, 3,6-ditiglate, AKOS032948977, Tiglic acid, 7-hydroxy-3,6-tropanediyl ester, 2-Butenoic acid, 2-methyl-, 7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-3,6-diyl ester |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Class | Tropane alkaloids |
| Xlogp | 2.3 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C18H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRQMNJFBOJQRAQ-JMQWPVDRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.103 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 1.212 |
| Synonyms | 7-Hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoic acid |
| Compound Name | 3,6-Ditigloyloxytropan-7-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.016479200000001 |
| Inchi | InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+ |
| Smiles | C/C=C(\C)/C(=O)OC1CC2C(C(C(C1)N2C)OC(=O)/C(=C/C)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Tropane alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all