2-[(Z)-4-[(1S,4aR,7aR)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol
PubChem CID: 13831001
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 47.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(Z)-4-[(1S,4aR,7aR)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C28H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLZXRBQCYQJZLU-CKKLVICOSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.504 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.169 |
| Compound Name | 2-[(Z)-4-[(1S,4aR,7aR)-4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl]-3-methylbut-2-enyl]-4-methoxy-6-methylphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.841119600000001 |
| Inchi | InChI=1S/C28H38O4/c1-19(9-10-21-17-22(30-7)16-20(2)24(21)29)15-23-18-26(5)11-8-12-27(26,6)28(31-23)14-13-25(3,4)32-28/h9,13-14,16-18,29H,8,10-12,15H2,1-7H3/b19-9-/t26-,27-,28-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1O)C/C=C(/C)\CC2=C[C@]3(CCC[C@]3([C@@]4(O2)C=CC(O4)(C)C)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients