3-(9,15-Dimethylheptadecan-2-yloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 5319966
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| Compound Synonyms | Muscanone, 3-(9,15-dimethylheptadecan-2-yloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, 3-O-(1'', 8'', 14''-trimethylhexadecanyl)naringenin, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(1,8,14-trimethylhexadecoxy)chroman-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(9,15-dimethylheptadecan-2-yloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.1 |
| Molecular Formula | C34H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILVMIKCIKCNGTE-UHFFFAOYSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -2.78 |
| Rotatable Bond Count | 17.0 |
| Logd | 5.584 |
| Compound Name | 3-(9,15-Dimethylheptadecan-2-yloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 554.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.347361600000001 |
| Inchi | InChI=1S/C34H50O6/c1-5-23(2)13-10-8-11-15-24(3)14-9-6-7-12-16-25(4)39-34-32(38)31-29(37)21-28(36)22-30(31)40-33(34)26-17-19-27(35)20-18-26/h17-25,33-37H,5-16H2,1-4H3 |
| Smiles | CCC(C)CCCCCC(C)CCCCCCC(C)OC1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Source_db:cmaup_ingredients