(2S*,3R*)-2,3-dihydro-7-hydroxy-2,3-dimethyl-2-[4,8-dimethyl-3(E),7-nonadien-6-onyl]-furo[3,2-c]coumarin
PubChem CID: 10992937
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:65929, (2S*,3R*)-2,3-dihydro-7-hydroxy-2,3-dimethyl-2-[4,8-dimethyl-3(E),7-nonadien-6-onyl]-furo[3,2-c]coumarin, (2R*,3S*)-2-[(3E)-4,8-dimethyl-6-oxonona-3,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-2,3-dihydro-4H-furo[3,2-c]chromen-4-one, CHEMBL459918, Q27134428, (2R,3S)-2-[(3E)-4,8-Dimethyl-6-oxonona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFFCJVAKVAWFMA-TVBPSSQPSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.86 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.633 |
| Compound Name | (2S*,3R*)-2,3-dihydro-7-hydroxy-2,3-dimethyl-2-[4,8-dimethyl-3(E),7-nonadien-6-onyl]-furo[3,2-c]coumarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.948267013793105 |
| Inchi | InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24+/m0/s1 |
| Smiles | C[C@H]1C2=C(C3=C(C=C(C=C3)O)OC2=O)O[C@]1(C)CC/C=C(\C)/CC(=O)C=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all