(2S*,3R*)-2,3-dihydro-7-methoxy-2,3-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl]-furo[3,2-c]coumarin
PubChem CID: 10047038
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| Compound Synonyms | (2S*,3R*)-2,3-dihydro-7-methoxy-2,3-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl]-furo[3,2-c]coumarin, CHEBI:65930, (2R*,3S*)-7-methoxy-2,3-dimethyl-2-[(3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl]-2,3-dihydro-4H-furo[3,2-c]chromen-4-one, (2R,3S)-7-Methoxy-2,3-dimethyl-2-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-3H-furo[3,2-c]chromen-4-one, (2R*,3S*)-7-methoxy-2,3-dimethyl-2-((3E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-en-1-yl)-2,3-dihydro-4H-furo(3,2-c)chromen-4-one, (2R,3S)-7-methoxy-2,3-dimethyl-2-((E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl)-3H-furo(3,2-c)chromen-4-one, (2S*,3R*)-2,3-dihydro-7-methoxy-2,3-dimethyl-2-(4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl)-furo(3,2-c)coumarin, Q27134429 |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-7-methoxy-2,3-dimethyl-2-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-3H-furo[3,2-c]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKKFSJKWTPVFGM-CYWISYQWSA-N |
| Fcsp3 | 0.4 |
| Logs | -6.348 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.663 |
| Compound Name | (2S*,3R*)-2,3-dihydro-7-methoxy-2,3-dimethyl-2-[4-methyl-5-(4-methyl-2-furyl)-3(E)-pentenyl]-furo[3,2-c]coumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.547062800000001 |
| Inchi | InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)22-23(30-25)20-9-8-18(27-5)13-21(20)29-24(22)26/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25+/m0/s1 |
| Smiles | C[C@H]1C2=C(C3=C(C=C(C=C3)OC)OC2=O)O[C@]1(C)CC/C=C(\C)/CC4=CC(=CO4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients