(1S,2R,3R)-2-(2-hydroxypropan-2-yl)-4,7-dimethyl-3-(2-methylprop-1-enyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID: 71600585
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| Compound Synonyms | CHEMBL2376608 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,3R)-2-(2-hydroxypropan-2-yl)-4,7-dimethyl-3-(2-methylprop-1-enyl)-2,3-dihydro-1H-inden-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JAAABDADPJRGCF-IAOVAPTHSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.143 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.562 |
| Compound Name | (1S,2R,3R)-2-(2-hydroxypropan-2-yl)-4,7-dimethyl-3-(2-methylprop-1-enyl)-2,3-dihydro-1H-inden-1-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1702048000000005 |
| Inchi | InChI=1S/C18H26O2/c1-10(2)9-13-14-11(3)7-8-12(4)15(14)17(19)16(13)18(5,6)20/h7-9,13,16-17,19-20H,1-6H3/t13-,16+,17+/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@H]([C@@H](C2=C(C=C1)C)O)C(C)(C)O)C=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all