(6R,7R,8S)-8-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID: 162837344
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,7R,8S)-8-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJIONTCDDJOZNE-KPHUOKFYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.688 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.422 |
| Compound Name | (6R,7R,8S)-8-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.734185630769231 |
| Inchi | InChI=1S/C20H26O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h6-8,13,15,20-24H,3-5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 |
| Smiles | COC1=C(CCC(=C1)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C=C23)O)OC)CO)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients