(6R,9E,11aS)-11a-ethoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
PubChem CID: 145958855
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| Compound Synonyms | CHEMBL4159531 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,9E,11aS)-11a-ethoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRNUTLZTGVRJPN-AAZSMCPMSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.971 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.688 |
| Compound Name | (6R,9E,11aS)-11a-ethoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.755525 |
| Inchi | InChI=1S/C17H24O4/c1-5-20-17-10-11(2)7-6-8-12(3)15(18)9-14(17)13(4)16(19)21-17/h7,12H,5-6,8-10H2,1-4H3/b11-7+/t12-,17+/m1/s1 |
| Smiles | CCO[C@]12C/C(=C/CC[C@H](C(=O)CC1=C(C(=O)O2)C)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients