(1S,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
PubChem CID: 44559993
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL460235, SCHEMBL13395816 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLBWVIKFCMUTDS-IPHDZNCISA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.819 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.062 |
| Compound Name | (1S,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.609513200000001 |
| Inchi | InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21-/m1/s1 |
| Smiles | C/C=C/C1=CC(=C(C(=C1)OC)O[C@H](C)[C@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhaphidophora Decursiva (Plant) Rel Props:Source_db:npass_chem_all