(2R,3S)-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-ol
PubChem CID: 162890974
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SCBLRKVGVKFQKS-QFBILLFUSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.45 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.668 |
| Compound Name | (2R,3S)-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.420230061538462 |
| Inchi | InChI=1S/C21H24O5/c1-21(2)9-8-14-18(26-21)11-17(24-3)15-10-16(23)19(25-20(14)15)12-4-6-13(22)7-5-12/h4-7,11,16,19,22-23H,8-10H2,1-3H3/t16-,19+/m0/s1 |
| Smiles | CC1(CCC2=C3C(=C(C=C2O1)OC)C[C@@H]([C@H](O3)C4=CC=C(C=C4)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Source_db:cmaup_ingredients