(1R)-6,8-dihydroxy-1-methyl-5-(3-methylbut-2-enyl)-1,4-dihydroisochromen-3-one
PubChem CID: 162877443
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-6,8-dihydroxy-1-methyl-5-(3-methylbut-2-enyl)-1,4-dihydroisochromen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MGKHUJTUWRBTHG-SECBINFHSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.801 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.131 |
| Compound Name | (1R)-6,8-dihydroxy-1-methyl-5-(3-methylbut-2-enyl)-1,4-dihydroisochromen-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3949752105263156 |
| Inchi | InChI=1S/C15H18O4/c1-8(2)4-5-10-11-6-14(18)19-9(3)15(11)13(17)7-12(10)16/h4,7,9,16-17H,5-6H2,1-3H3/t9-/m1/s1 |
| Smiles | C[C@@H]1C2=C(C=C(C(=C2CC(=O)O1)CC=C(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Selaginella Doederleinii (Plant) Rel Props:Source_db:cmaup_ingredients