6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-7-ol
PubChem CID: 24757892
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVJIRAKXLPECHH-SFHVURJKSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.263 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.613 |
| Compound Name | 6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.048275896551725 |
| Inchi | InChI=1S/C25H28O4/c1-15(2)5-8-20-23(27)21(12-17-9-10-25(3,4)29-24(17)20)18-11-16-6-7-19(26)13-22(16)28-14-18/h5-7,9-10,12-13,18,26-27H,8,11,14H2,1-4H3/t18-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=CC(=C1O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C=CC(O2)(C)C)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