[(1S,2R,7R,9S,10R,12S)-7-hydroxy-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-2-yl] acetate
PubChem CID: 3005472
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,7R,9S,10R,12S)-7-hydroxy-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEEKQDNVMHWRJZ-LWHSZMQPSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.722 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.692 |
| Compound Name | [(1S,2R,7R,9S,10R,12S)-7-hydroxy-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1241204000000002 |
| Inchi | InChI=1S/C17H20O5/c1-7-10-5-11(10)16(4)6-17(20)13(8(2)15(19)22-17)14(12(7)16)21-9(3)18/h10-12,14,20H,1,5-6H2,2-4H3/t10-,11-,12-,14-,16+,17-/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@]2(OC1=O)O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients