4-[(2S,2aR,7aS)-4,6-dimethoxy-1,1-dimethyl-3-(3-methylbut-2-enyl)-2,2a,7,7a-tetrahydrocyclobuta[a]inden-2-yl]benzene-1,2-diol
PubChem CID: 16080291
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(2S,2aR,7aS)-4,6-dimethoxy-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 | 6.1 |
| Molecular Formula | C26H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMQPNUCGYDLCTA-WDNCENIBSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.323 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.542 |
| Compound Name | 4-[(2S,2aR,7aS)-4,6-dimethoxy-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 | 408.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.207135600000001 |
| Inchi | InChI=1S/C26H32O4/c1-14(2)7-9-16-21(29-5)13-22(30-6)17-12-18-24(23(16)17)25(26(18,3)4)15-8-10-19(27)20(28)11-15/h7-8,10-11,13,18,24-25,27-28H,9,12H2,1-6H3/t18-,24-,25-/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)OC)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