[(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-5,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
PubChem CID: 163024178
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| Topological Polar Surface Area | 86.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-5,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXJNKVPSHWGEKB-YZVOILCLSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.168 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.71 |
| Compound Name | [(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-5,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8455534965517257 |
| Inchi | InChI=1S/C22H26O7/c1-25-18-8-13-6-14(9-23)15(10-24)19(20(13)22(27-3)21(18)26-2)12-4-5-16-17(7-12)29-11-28-16/h4-5,7-8,14-15,19,23-24H,6,9-11H2,1-3H3/t14-,15-,19+/m0/s1 |
| Smiles | COC1=C(C(=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC4=C(C=C3)OCO4)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients