(2S)-2-(3,4-dihydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID: 57338626
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCBCPALLWXTPLW-SFHVURJKSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.688 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.336 |
| Compound Name | (2S)-2-(3,4-dihydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.236625 |
| Inchi | InChI=1S/C20H20O5/c1-20(2)8-7-13-17(25-20)6-4-12-15(22)10-18(24-19(12)13)11-3-5-14(21)16(23)9-11/h3-6,9,18,21,23H,7-8,10H2,1-2H3/t18-/m0/s1 |
| Smiles | CC1(CCC2=C(O1)C=CC3=C2O[C@@H](CC3=O)C4=CC(=C(C=C4)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients