(3S)-3-ethenyl-9-methyl-3-(4-methylpent-3-enyl)-2H-furo[3,2-c]chromen-4-one
PubChem CID: 163034952
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-ethenyl-9-methyl-3-(4-methylpent-3-enyl)-2H-furo[3,2-c]chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C20H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFWZUVYVQFPPSR-FQEVSTJZSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (3S)-3-ethenyl-9-methyl-3-(4-methylpent-3-enyl)-2H-furo[3,2-c]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 310.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6445757304347834 |
| Inchi | InChI=1S/C20H22O3/c1-5-20(11-7-8-13(2)3)12-22-18-16-14(4)9-6-10-15(16)23-19(21)17(18)20/h5-6,8-10H,1,7,11-12H2,2-4H3/t20-/m0/s1 |
| Smiles | CC1=C2C(=CC=C1)OC(=O)C3=C2OC[C@@]3(CCC=C(C)C)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients