(3S,4S)-4,10-dimethoxy-8-methyl-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[h]isochromene
PubChem CID: 162856658
Connections displayed (default: 10).
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| Topological Polar Surface Area | 27.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4,10-dimethoxy-8-methyl-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[h]isochromene |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C19H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HMEXBEJHAZZKBR-OALUTQOASA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.383 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.906 |
| Compound Name | (3S,4S)-4,10-dimethoxy-8-methyl-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[h]isochromene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.297932036363636 |
| Inchi | InChI=1S/C19H22O3/c1-11(2)18-19(21-5)14-7-6-13-8-12(3)9-16(20-4)17(13)15(14)10-22-18/h6-9,18-19H,1,10H2,2-5H3/t18-,19-/m0/s1 |
| Smiles | CC1=CC2=C(C3=C(C=C2)[C@@H]([C@@H](OC3)C(=C)C)OC)C(=C1)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients