(1S,2R,3S,5R,6R,7R,8S,11R,12R)-2,12-dihydroxy-7-methyl-11-prop-1-en-2-ylspiro[4,9-dioxatetracyclo[6.2.2.02,7.03,5]dodecane-6,2'-oxirane]-10-one
PubChem CID: 11243352
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| Topological Polar Surface Area | 91.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,3S,5R,6R,7R,8S,11R,12R)-2,12-dihydroxy-7-methyl-11-prop-1-en-2-ylspiro[4,9-dioxatetracyclo[6.2.2.02,7.03,5]dodecane-6,2'-oxirane]-10-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C15H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UHEIVXJZYBLWCX-ULZPOIKGSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.895 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.369 |
| Compound Name | (1S,2R,3S,5R,6R,7R,8S,11R,12R)-2,12-dihydroxy-7-methyl-11-prop-1-en-2-ylspiro[4,9-dioxatetracyclo[6.2.2.02,7.03,5]dodecane-6,2'-oxirane]-10-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2836785999999998 |
| Inchi | InChI=1S/C15H18O6/c1-5(2)6-7-12(17)21-9(8(6)16)13(3)14(4-19-14)10-11(20-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1 |
| Smiles | CC(=C)[C@@H]1[C@H]([C@@H]2[C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all