(2R)-2-[(2R)-1-chloro-2-hydroxypropan-2-yl]-10-hydroxy-5-methoxy-1,2-dihydrofuro[2,3-c]xanthen-6-one
PubChem CID: 163009359
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-[(2R)-1-chloro-2-hydroxypropan-2-yl]-10-hydroxy-5-methoxy-1,2-dihydrofuro[2,3-c]xanthen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H17ClO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QDSRUIDWGNCDAY-KUHUBIRLSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.583 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.28 |
| Compound Name | (2R)-2-[(2R)-1-chloro-2-hydroxypropan-2-yl]-10-hydroxy-5-methoxy-1,2-dihydrofuro[2,3-c]xanthen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.071 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.487071938461539 |
| Inchi | InChI=1S/C19H17ClO6/c1-19(23,8-20)14-6-10-12(25-14)7-13(24-2)15-16(22)9-4-3-5-11(21)17(9)26-18(10)15/h3-5,7,14,21,23H,6,8H2,1-2H3/t14-,19+/m1/s1 |
| Smiles | C[C@](CCl)([C@H]1CC2=C3C(=C(C=C2O1)OC)C(=O)C4=C(O3)C(=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients