(6S,7R)-6,7-dihydroxy-7-methyl-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one
PubChem CID: 163018196
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S,7R)-6,7-dihydroxy-7-methyl-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSYJFMHOBOFVCJ-JCMPJRQWSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.696 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.584 |
| Compound Name | (6S,7R)-6,7-dihydroxy-7-methyl-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3522553999999998 |
| Inchi | InChI=1S/C13H16O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h3-5,11,14,16H,6-7H2,1-2H3/b4-3+/t11-,13+/m0/s1 |
| Smiles | C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@H](C2)O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pometia Eximia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senecio Flammeus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veratrum Sabadilla (Plant) Rel Props:Source_db:cmaup_ingredients