methyl 2-[(1S,2R,4aR,5R,7S,8aS)-1,5,7-trihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
PubChem CID: 163044264
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 2-[(1S,2R,4aR,5R,7S,8aS)-1,5,7-trihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C16H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VZVFUXBMPZFNOZ-MKRTWGBSSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.266 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.993 |
| Compound Name | methyl 2-[(1S,2R,4aR,5R,7S,8aS)-1,5,7-trihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 296.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7755506000000003 |
| Inchi | InChI=1S/C16H24O5/c1-8(15(20)21-4)10-5-6-16(3)12(18)7-11(17)9(2)13(16)14(10)19/h10-14,17-19H,1-2,5-7H2,3-4H3/t10-,11+,12-,13-,14+,16+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@@H]([C@H]1C(=C)[C@H](C[C@H]2O)O)O)C(=C)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Haspan (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvinia Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients