(1S,4S,4'S)-6',6',7,8',8'-pentamethyl-4'-(2-methylpropyl)-1-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,2'-3,4-dihydrochromene]-5',7'-dione
PubChem CID: 132576365
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| Compound Synonyms | CHEMBL4081596 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S,4'S)-6',6',7,8',8'-pentamethyl-4'-(2-methylpropyl)-1-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,2'-3,4-dihydrochromene]-5',7'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPNACASXCCLDSR-LPBFERMMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.764 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.602 |
| Compound Name | (1S,4S,4'S)-6',6',7,8',8'-pentamethyl-4'-(2-methylpropyl)-1-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,2'-3,4-dihydrochromene]-5',7'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 450.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.226356054545455 |
| Inchi | InChI=1S/C30H42O3/c1-17(2)14-20-16-30(13-12-21(18(3)4)22-15-19(5)10-11-23(22)30)33-26-24(20)25(31)28(6,7)27(32)29(26,8)9/h10-11,15,17-18,20-21H,12-14,16H2,1-9H3/t20-,21-,30-/m0/s1 |
| Smiles | CC1=CC2=C(C=C1)[C@]3(CC[C@H]2C(C)C)C[C@@H](C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)CC(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodomyrtus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients