(1S,4aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
PubChem CID: 11357142
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGMWDUUHVVLHNP-XSDATEAUSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.772 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.701 |
| Compound Name | (1S,4aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0429956 |
| Inchi | InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14?,15+/m0/s1 |
| Smiles | CC1(CCCC2([C@H]1CC=C([C@@]2(C=O)O)C=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Anhuiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Source_db:cmaup_ingredients