2-[4-[(3S,4S)-4-(hydroxymethyl)dioxetan-3-yl]-2,6-dimethoxyphenyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol
PubChem CID: 162918547
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[4-[(3S,4S)-4-(hydroxymethyl)dioxetan-3-yl]-2,6-dimethoxyphenyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C27H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVCTXCDEFSHFMW-IGKIAQTJSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.826 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.383 |
| Compound Name | 2-[4-[(3S,4S)-4-(hydroxymethyl)dioxetan-3-yl]-2,6-dimethoxyphenyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.18565122857143 |
| Inchi | InChI=1S/C27H30O8/c1-30-19-7-5-6-16(10-19)8-9-17-11-20(29)25(21(12-17)31-2)26-22(32-3)13-18(14-23(26)33-4)27-24(15-28)34-35-27/h5-7,10-14,24,27-29H,8-9,15H2,1-4H3/t24-,27-/m0/s1 |
| Smiles | COC1=CC=CC(=C1)CCC2=CC(=C(C(=C2)OC)C3=C(C=C(C=C3OC)[C@H]4[C@@H](OO4)CO)OC)O |
| Nring | 4.0 |
| 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