2,3-Dimethoxy-5-methyl-6-(3,7,11,15-tetramethylheptadec-16-enyl)benzene-1,4-diol
PubChem CID: 53488438
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylheptadec-16-enyl)benzene-1,4-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Is Pains | False |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHJBASOIIZACTL-UHFFFAOYSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 18.0 |
| Compound Name | 2,3-Dimethoxy-5-methyl-6-(3,7,11,15-tetramethylheptadec-16-enyl)benzene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.67468863529412 |
| Inchi | InChI=1S/C30H52O4/c1-9-21(2)13-10-14-22(3)15-11-16-23(4)17-12-18-24(5)19-20-26-25(6)27(31)29(33-7)30(34-8)28(26)32/h9,21-24,31-32H,1,10-20H2,2-8H3 |
| Smiles | CC1=C(C(=C(C(=C1O)OC)OC)O)CCC(C)CCCC(C)CCCC(C)CCCC(C)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients