Ferulenol
PubChem CID: 54679300
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| Compound Synonyms | Ferulenol, 6805-34-1, NSC655150, 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one, CHEMBL174839, NSC-655150, 2-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-4-one, 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one, NSC 655150, TG6L57MGV9, CHEMBL268393, SCHEMBL5309688, SCHEMBL5309695, BDBM50143436, HB3895, AKOS040733154, 4-Hydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-2H-1-benzopyran-2-one, SMP2_000037, HY-129605, CS-0106876, G13114, AO-257/21225008, Coumarin, 4-hydroxy-3-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, 4-Hydroxy-3-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienyl)-chromen-2-one, 4-Hydroxy-3-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)-2H-chromen-2-one, 4-Hydroxy-3-(3,7,11-trimethyl-2,6,10-dodecatrien-1-yl)-2H-1-benzopyran-2-one, 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C24H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJJDBBUWWOAOLD-CFBAGHHKSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.712 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.802 |
| Compound Name | Ferulenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.934480274074074 |
| Inchi | InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC1=C(C2=CC=CC=C2OC1=O)O)/C)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all