(1R,2R,5R,7S,10S)-7,10-dihydroxy-5-methyl-2-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
PubChem CID: 101606459
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,5R,7S,10S)-7,10-dihydroxy-5-methyl-2-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJASCOCBBQIWQW-JFYYGXDOSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.709 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.865 |
| Compound Name | (1R,2R,5R,7S,10S)-7,10-dihydroxy-5-methyl-2-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9516335999999996 |
| Inchi | InChI=1S/C15H22O5/c1-8(2)9-4-5-13(3)7-14(19)10(12(17)18)6-11(16)15(9,13)20-14/h6,8-9,11,16,19H,4-5,7H2,1-3H3,(H,17,18)/t9-,11+,13-,14+,15+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@]13[C@H](C=C([C@](C2)(O3)O)C(=O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients