(1E,6E)-4-[4,8-dimethyl-6-(2-methylprop-1-enyl)-2-bicyclo[3.3.1]non-3-enyl]-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID: 102230692
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,6E)-4-[4,8-dimethyl-6-(2-methylprop-1-enyl)-2-bicyclo[3.3.1]non-3-enyl]-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C36H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAASWLGRFCYBKX-UTLPMFLDSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -2.123 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.344 |
| Compound Name | (1E,6E)-4-[4,8-dimethyl-6-(2-methylprop-1-enyl)-2-bicyclo[3.3.1]non-3-enyl]-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.686429771428573 |
| Inchi | InChI=1S/C36H42O6/c1-21(2)15-26-16-22(3)28-20-27(26)23(4)17-29(28)36(32(39)13-9-24-7-11-30(37)34(18-24)41-5)33(40)14-10-25-8-12-31(38)35(19-25)42-6/h7-15,17-19,22,26-29,36-38H,16,20H2,1-6H3/b13-9+,14-10+ |
| Smiles | CC1C2C(C=C(C(C2)C(C1)C=C(C)C)C)C(C(=O)/C=C/C3=CC(=C(C=C3)O)OC)C(=O)/C=C/C4=CC(=C(C=C4)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients