(1R,5R,7S,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID: 162897881
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,7S,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDBRPWOYUFAZSN-ISHJAKKSSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.656 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.074 |
| Compound Name | (1R,5R,7S,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5587234000000003 |
| Inchi | InChI=1S/C20H24O5/c1-5-8-20-10-13(12-6-7-14(23-2)15(9-12)24-3)17(19(20)22)18(21)16(11-20)25-4/h5-7,9,11,13,17,19,22H,1,8,10H2,2-4H3/t13-,17+,19+,20-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2C[C@@]3(C=C(C(=O)[C@H]2[C@@H]3O)OC)CC=C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients