(1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol
PubChem CID: 22215701
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BTDPURYQPFUDPF-OKNSCYNVSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.56 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.893 |
| Compound Name | (1R,3R,4S,4aR,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2427947999999995 |
| Inchi | InChI=1S/C15H24O3/c1-9(8-16)11-4-5-12-14(18)6-13(17)10(2)15(12,3)7-11/h5,10-11,13-14,16-18H,1,4,6-8H2,2-3H3/t10-,11-,13-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients