(8aR,10aS)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-1-ol
PubChem CID: 101953267
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| Compound Synonyms | CHEMBL5274515 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8aR,10aS)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C24H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVDNWXIJCXLGEI-LWZQCQJSSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.732 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.803 |
| Compound Name | (8aR,10aS)-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.208995888888889 |
| Inchi | InChI=1S/C24H28O3/c1-23(2)11-4-12-24(3)22(23)15-19-20(26)13-17(14-21(19)27-24)6-5-16-7-9-18(25)10-8-16/h5-10,13-14,22,25-26H,4,11-12,15H2,1-3H3/b6-5+/t22-,24+/m1/s1 |
| Smiles | C[C@]12CCCC([C@H]1CC3=C(C=C(C=C3O2)/C=C/C4=CC=C(C=C4)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helminthostachys Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients