2-Naphthalenemethanol, decahydro-alpha,alpha,4a,8-tetramethyl-, didehydro deriv., [2R-(2alpha,4aalpha,8abeta)]-
PubChem CID: 6432493
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| Compound Synonyms | IGDPRNLDNSDIJI-HNQLUHSGSA-N, 2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a,8-tetramethyl-, didehydro deriv., [2R-(2.alpha.,4a.alpha.,8a.beta.)]- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2S,4aR)-4a,8-dimethyl-2,5,8,8a-tetrahydro-1H-naphthalen-2-yl]propan-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGDPRNLDNSDIJI-HNQLUHSGSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 2-Naphthalenemethanol, decahydro-alpha,alpha,4a,8-tetramethyl-, didehydro deriv., [2R-(2alpha,4aalpha,8abeta)]- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3704072 |
| Inchi | InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h5-7,9,11-13,16H,8,10H2,1-4H3/t11?,12-,13?,15-/m1/s1 |
| Smiles | CC1C=CC[C@]2(C1C[C@@H](C=C2)C(C)(C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients