4-[(2S,2aR,7aS)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol
PubChem CID: 16080288
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(2S,2aR,7aS)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZFNBAIGMIFCNM-DPSWKAHMSA-N |
| Fcsp3 | 0.44 |
| Logs | -2.814 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.381 |
| Compound Name | 4-[(2S,2aR,7aS)-6-hydroxy-4-methoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.988475096551724 |
| Inchi | InChI=1S/C25H30O4/c1-13(2)6-8-15-21(29-5)12-19(27)16-11-17-23(22(15)16)24(25(17,3)4)14-7-9-18(26)20(28)10-14/h6-7,9-10,12,17,23-24,26-28H,8,11H2,1-5H3/t17-,23-,24-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C(C2=C1[C@@H]3[C@H](C2)C([C@H]3C4=CC(=C(C=C4)O)O)(C)C)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Sarrachoides (Plant) Rel Props:Source_db:cmaup_ingredients