(2R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID: 101297707
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| Compound Synonyms | DTXSID001118301, 24513-42-6, (2R,4aR,5S,6R,8aR)-5-[2-(3-Furanyl)ethyl]decahydro-5,6,8a-trimethyl-1-methylene-2-naphthalenol |
|---|---|
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFLYEWVKFHGVIX-SBUWESJJSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.754 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.72 |
| Compound Name | (2R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.866921418181817 |
| Inchi | InChI=1S/C20H30O2/c1-14-7-10-20(4)15(2)17(21)5-6-18(20)19(14,3)11-8-16-9-12-22-13-16/h9,12-14,17-18,21H,2,5-8,10-11H2,1,3-4H3/t14-,17-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)CC[C@H](C2=C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Cembra (Plant) Rel Props:Source_db:cmaup_ingredients