(1S,9S,10R,12S,13S)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one
PubChem CID: 137648719
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| Compound Synonyms | CHEMBL4085592 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,9S,10R,12S,13S)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ULWLTEZXDAFDPV-ONQPPQNPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.384 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.931 |
| Compound Name | (1S,9S,10R,12S,13S)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0146909999999996 |
| Inchi | InChI=1S/C15H18O4/c1-15-4-13-8(10(6-17)14(18)19-13)3-12(15)9(5-16)7-2-11(7)15/h4,7,9,11-12,16-17H,2-3,5-6H2,1H3/t7-,9+,11-,12+,15+/m1/s1 |
| Smiles | C[C@@]12C=C3C(=C(C(=O)O3)CO)C[C@H]1[C@H]([C@@H]4[C@H]2C4)CO |
| 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