(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
PubChem CID: 163074897
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C23H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORJQJZWWJUNMQV-ODTNPMSZSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -4.37 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.074 |
| Compound Name | (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.455126400000001 |
| Inchi | InChI=1S/C23H28O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14,18,20H,4,6-9,11H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1 |
| Smiles | CCCCCCCC(=O)[C@@H]1[C@H]2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pometia Eximia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Veratrum Sabadilla (Plant) Rel Props:Source_db:cmaup_ingredients