(1S,3S,4R)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)-7,9-dimethoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID: 122182031
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| Compound Synonyms | CHEMBL3593601 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,4R)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)-7,9-dimethoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKAFILSFKQEGRU-GREUMRBKSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -1.489 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.811 |
| Compound Name | (1S,3S,4R)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)-7,9-dimethoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3781660000000007 |
| Inchi | InChI=1S/C21H26O9/c1-27-15-6-11(4-5-13(15)24)19-12(9-22)21(20(30-19)14(25)10-23)7-16(28-2)18(26)17(8-21)29-3/h4-8,12,14,19-20,22-25H,9-10H2,1-3H3/t12-,14+,19-,20-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](C3(C=C(C(=O)C(=C3)OC)OC)[C@H](O2)[C@H](CO)O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Subavenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all