[(1S,9S,10R,12S,13S)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate
PubChem CID: 137656615
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| Compound Synonyms | CHEMBL4103523 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,9S,10R,12S,13S)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVHYJRPBSSMUDB-GSMBYAGUSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.124 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.463 |
| Compound Name | [(1S,9S,10R,12S,13S)-4-(hydroxymethyl)-9-methyl-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-13-yl]methyl 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5087204000000005 |
| Inchi | InChI=1S/C17H20O5/c1-8(19)21-7-12-9-3-13(9)17(2)5-15-10(4-14(12)17)11(6-18)16(20)22-15/h5,9,12-14,18H,3-4,6-7H2,1-2H3/t9-,12+,13-,14+,17+/m1/s1 |
| Smiles | CC(=O)OC[C@H]1[C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)OC4=C3)CO)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients