(2R,3R,4aR,5S,8aS)-2-Hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)octahydronaphthalen-1(2H)-one
PubChem CID: 75953512
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| Compound Synonyms | Santalcamphor, GNLGRODWPZFYCN-UHFFFAOYSA-N, (2R,3R,4aR,5S,8aS)-2-Hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)octahydronaphthalen-1(2H)-one, 1(2H)-Naphthalenone, octahydro-2-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (2R,3R,4aR,5S,8aS)-, 1(2H)-Naphthalenone, octahydro-2-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, [2R-(2.alpha.,3.beta.,4a.beta.,5.beta.,8a.beta.)]- |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNLGRODWPZFYCN-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (2R,3R,4aR,5S,8aS)-2-Hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)octahydronaphthalen-1(2H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5704009999999995 |
| Inchi | InChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10-13,16H,1,5-8H2,2-4H3 |
| Smiles | CC1CCCC2C1(CC(C(C2=O)O)C(=C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Taibaiensis (Plant) Rel Props:Source_db:cmaup_ingredients