2-[4-[(3S,4R)-4-(hydroxymethyl)dioxetan-3-yl]-2,6-dimethoxyphenyl]-3-methoxy-5-prop-2-enylphenol
PubChem CID: 145949407
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| Compound Synonyms | CHEMBL4171333 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[4-[(3S,4R)-4-(hydroxymethyl)dioxetan-3-yl]-2,6-dimethoxyphenyl]-3-methoxy-5-prop-2-enylphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBRRKBVSBKACFV-NQIIRXRSSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.933 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.568 |
| Compound Name | 2-[4-[(3S,4R)-4-(hydroxymethyl)dioxetan-3-yl]-2,6-dimethoxyphenyl]-3-methoxy-5-prop-2-enylphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.971422057142858 |
| Inchi | InChI=1S/C21H24O7/c1-5-6-12-7-14(23)19(15(8-12)24-2)20-16(25-3)9-13(10-17(20)26-4)21-18(11-22)27-28-21/h5,7-10,18,21-23H,1,6,11H2,2-4H3/t18-,21+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1C2=C(C=C(C=C2OC)[C@H]3[C@H](OO3)CO)OC)O)CC=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients