2-[2-hydroxy-6-methoxy-4-[(3R,4R)-4-(3-methoxyphenyl)dioxetan-3-yl]phenyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol
PubChem CID: 162842541
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[2-hydroxy-6-methoxy-4-[(3R,4R)-4-(3-methoxyphenyl)dioxetan-3-yl]phenyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C32H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTEMQMGQWQAFOF-ROJLCIKYSA-N |
| Fcsp3 | 0.25 |
| Logs | -6.817 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.933 |
| Compound Name | 2-[2-hydroxy-6-methoxy-4-[(3R,4R)-4-(3-methoxyphenyl)dioxetan-3-yl]phenyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7616200000000015 |
| Inchi | InChI=1S/C32H32O8/c1-35-23-9-5-7-19(13-23)11-12-20-14-25(33)29(27(15-20)37-3)30-26(34)17-22(18-28(30)38-4)32-31(39-40-32)21-8-6-10-24(16-21)36-2/h5-10,13-18,31-34H,11-12H2,1-4H3/t31-,32-/m1/s1 |
| Smiles | COC1=CC=CC(=C1)CCC2=CC(=C(C(=C2)OC)C3=C(C=C(C=C3OC)[C@@H]4[C@H](OO4)C5=CC(=CC=C5)OC)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients