4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
PubChem CID: 155510573
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| Compound Synonyms | CHEMBL4543565 |
|---|---|
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLEHFVQPHJCOSJ-MRXNPFEDSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.91 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.502 |
| Compound Name | 4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.719182496296298 |
| Inchi | InChI=1S/C21H22O6/c1-12(2)7-9-25-21-19-15(8-10-24-19)18(26-11-16(22)13(3)4)14-5-6-17(23)27-20(14)21/h5-8,10,16,22H,3,9,11H2,1-2,4H3/t16-/m1/s1 |
| Smiles | CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC[C@H](C(=C)C)O)C=CO2)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients