3-[[3,4-dihydroxy-5-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]methyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol
PubChem CID: 10253995
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| Compound Synonyms | CHEMBL5281318 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[[3,4-dihydroxy-5-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]methyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C30H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCXRIDOZKCUBHM-LOYHVIPDSA-N |
| Fcsp3 | 0.6 |
| Logs | -6.754 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.81 |
| Compound Name | 3-[[3,4-dihydroxy-5-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]methyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.50128087058824 |
| Inchi | InChI=1S/C30H42O4/c1-18-14-21(29(6)12-8-10-27(29,2)3)26(34)24(32)20(18)15-19-16-22(25(33)23(31)17-19)30(7)13-9-11-28(30,4)5/h14,16-17,31-34H,8-13,15H2,1-7H3/t29-,30-/m1/s1 |
| Smiles | CC1=CC(=C(C(=C1CC2=CC(=C(C(=C2)O)O)[C@]3(CCCC3(C)C)C)O)O)[C@]4(CCCC4(C)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients