2-[(8S)-5-hydroxy-2,2-dimethyl-6-oxo-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-10-yl]acetic acid
PubChem CID: 155562799
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| Compound Synonyms | CHEMBL4571182 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(8S)-5-hydroxy-2,2-dimethyl-6-oxo-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-10-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NVFRXZJAPITZRY-INIZCTEOSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.596 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.335 |
| Compound Name | 2-[(8S)-5-hydroxy-2,2-dimethyl-6-oxo-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-10-yl]acetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5162980571428575 |
| Inchi | InChI=1S/C22H20O6/c1-22(2)9-8-13-19(26)18-15(23)11-16(12-6-4-3-5-7-12)27-21(18)14(10-17(24)25)20(13)28-22/h3-9,16,26H,10-11H2,1-2H3,(H,24,25)/t16-/m0/s1 |
| Smiles | CC1(C=CC2=C(C3=C(C(=C2O1)CC(=O)O)O[C@@H](CC3=O)C4=CC=CC=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients