[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate
PubChem CID: 72698100
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C25H33NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPMVCCHCSFGJML-IRLDBZIGSA-N |
| Fcsp3 | 0.56 |
| Logs | -4.437 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.076 |
| Compound Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 395.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 395.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.577470048275864 |
| Inchi | InChI=1S/C25H33NO3/c1-17(2)7-8-18-14-21(15-19-9-11-25(3,4)29-23(18)19)24(27)28-16-20-10-13-26-12-5-6-22(20)26/h7,9,11,14-15,20,22H,5-6,8,10,12-13,16H2,1-4H3/t20-,22+/m1/s1 |
| Smiles | CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)OC[C@H]3CCN4[C@H]3CCC4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Lineare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liparis Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients