(1'R,2S,4R,5'R,6'R,7'S,10'R)-7-methoxy-6,8,8,10'-tetramethyl-4,7'-di(propan-2-yl)spiro[3,4-dihydrochromene-2,4'-tricyclo[4.4.0.01,5]decane]-5-one
PubChem CID: 145978070
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4205277 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1'R,2S,4R,5'R,6'R,7'S,10'R)-7-methoxy-6,8,8,10'-tetramethyl-4,7'-di(propan-2-yl)spiro[3,4-dihydrochromene-2,4'-tricyclo[4.4.0.01,5]decane]-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C29H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBSMHEDXNOIMGC-HDQTYBOESA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -6.234 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.622 |
| Compound Name | (1'R,2S,4R,5'R,6'R,7'S,10'R)-7-methoxy-6,8,8,10'-tetramethyl-4,7'-di(propan-2-yl)spiro[3,4-dihydrochromene-2,4'-tricyclo[4.4.0.01,5]decane]-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9542416000000005 |
| Inchi | InChI=1S/C29H44O3/c1-15(2)19-11-10-17(5)29-13-12-28(24(29)22(19)29)14-20(16(3)4)21-23(30)18(6)25(31-9)27(7,8)26(21)32-28/h15-17,19-20,22,24H,10-14H2,1-9H3/t17-,19+,20-,22-,24+,28+,29-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@]4(CC3)C[C@@H](C5=C(O4)C(C(=C(C5=O)C)OC)(C)C)C(C)C)C(C)C |
| 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