4-methoxy-9-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]furo[3,2-g]chromen-7-one
PubChem CID: 154496556
Connections displayed (default: 10).
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| Topological Polar Surface Area | 84.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-methoxy-9-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSOQPQBWWASEBU-NFEOESJKSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.515 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.12 |
| Compound Name | 4-methoxy-9-[(Z)-3-methyl-4-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]but-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.720173137931036 |
| Inchi | InChI=1S/C22H20O7/c1-12(10-14-11-13(2)22(24)28-14)6-8-27-21-19-16(7-9-26-19)18(25-3)15-4-5-17(23)29-20(15)21/h4-7,9,11,14H,8,10H2,1-3H3/b12-6-/t14-/m1/s1 |
| Smiles | CC1=C[C@H](OC1=O)C/C(=C\COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)/C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Transmorrisonensis (Plant) Rel Props:Source_db:cmaup_ingredients