(6aS,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-5,6,6a,11a-tetrahydronaphtho[1,2-b][1]benzofuran-9-ol
PubChem CID: 5319538
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aS,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-5,6,6a,11a-tetrahydronaphtho[1,2-b][1]benzofuran-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C22H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRFCCVUVTGTWNN-PGRDOPGGSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -5.128 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.283 |
| Compound Name | (6aS,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-5,6,6a,11a-tetrahydronaphtho[1,2-b][1]benzofuran-9-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3464722 |
| Inchi | InChI=1S/C22H24O3/c1-13(2)4-5-15-10-19-14(11-20(15)24-3)6-8-18-17-9-7-16(23)12-21(17)25-22(18)19/h4,7,9-12,18,22-23H,5-6,8H2,1-3H3/t18-,22+/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2CC[C@@H]3[C@H](C2=C1)OC4=C3C=CC(=C4)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients