(1S,4R,4'R,4aR,7S)-7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one
PubChem CID: 139050564
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| Compound Synonyms | CHEMBL4213774 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,4'R,4aR,7S)-7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C29H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBRJBFPGRNHVMG-XZIIXWOLSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -7.03 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.734 |
| Compound Name | (1S,4R,4'R,4aR,7S)-7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7148416000000015 |
| Inchi | InChI=1S/C29H44O3/c1-16(2)20-11-10-18(5)21-12-13-29(15-23(20)21)14-22(17(3)4)24-25(30)19(6)26(31-9)28(7,8)27(24)32-29/h15-18,20-22H,10-14H2,1-9H3/t18-,20+,21-,22-,29+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C[C@]3(CC[C@H]12)C[C@@H](C4=C(O3)C(C(=C(C4=O)C)OC)(C)C)C(C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients