Hexadecanoic acid, 2-(2,3-dihydro-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-
PubChem CID: 148314
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| Compound Synonyms | 39815-58-2, Palmitylpterosin A, Hexadecanoic acid, 2-(2,3-dihydro-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-, DTXSID40960376, 2-[2-(Hydroxymethyl)-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexadecanoate |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]ethyl hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUVSSTAUCDMBMO-UHFFFAOYSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -6.88 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.956 |
| Compound Name | Hexadecanoic acid, 2-(2,3-dihydro-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.112526542857145 |
| Inchi | InChI=1S/C31H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)35-20-19-27-24(2)21-26-22-31(4,23-32)30(34)29(26)25(27)3/h21,32H,5-20,22-23H2,1-4H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)(C)CO)C=C1C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elaeis Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients