(1'R,2R,4R,5'R)-7-methoxy-6,6',6',8,8-pentamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-5-one
PubChem CID: 145964257
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4209135 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1'R,2R,4R,5'R)-7-methoxy-6,6',6',8,8-pentamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C24H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKVODVHJICFEHK-FBPDVEOQSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -6.229 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.686 |
| Compound Name | (1'R,2R,4R,5'R)-7-methoxy-6,6',6',8,8-pentamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.457603800000001 |
| Inchi | InChI=1S/C24H36O3/c1-13(2)16-12-24(10-9-15-11-17(24)22(15,4)5)27-21-18(16)19(25)14(3)20(26-8)23(21,6)7/h13,15-17H,9-12H2,1-8H3/t15-,16-,17-,24-/m1/s1 |
| Smiles | CC1=C(C(C2=C(C1=O)[C@H](C[C@]3(O2)CC[C@@H]4C[C@@H]3C4(C)C)C(C)C)(C)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients