(3R,3aS,4R,7aR)-4-hydroxy-3-[[(1R,5S,7R)-7-hydroxy-6-methylidene-2-oxo-1-bicyclo[3.2.1]oct-3-enyl]methyl]-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID: 162918489
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,3aS,4R,7aR)-4-hydroxy-3-[[(1R,5S,7R)-7-hydroxy-6-methylidene-2-oxo-1-bicyclo[3.2.1]oct-3-enyl]methyl]-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTCAYZSGTFVMFV-RSUMPKCXSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.893 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.604 |
| Compound Name | (3R,3aS,4R,7aR)-4-hydroxy-3-[[(1R,5S,7R)-7-hydroxy-6-methylidene-2-oxo-1-bicyclo[3.2.1]oct-3-enyl]methyl]-4,7a-dimethyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4795225999999997 |
| Inchi | InChI=1S/C20H26O5/c1-11-12-5-6-14(21)20(9-12,16(11)22)10-13-15-18(2,17(23)25-13)7-4-8-19(15,3)24/h5-6,12-13,15-16,22,24H,1,4,7-10H2,2-3H3/t12-,13-,15-,16-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@@H]1[C@H](OC2=O)C[C@@]34C[C@@H](C=CC3=O)C(=C)[C@H]4O)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients