1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1alpha,4aalpha,5alpha,8abeta)]-
PubChem CID: 10427744
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| Compound Synonyms | 1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1alpha,4aalpha,5alpha,8abeta)]-, Labda-8(20),13-diene-16,19-dioic acid, 15-hydroxy-, gamma-lactone, methyl ester, SCHEMBL19140299 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1S,4aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTKBZJAWPZXKJU-MZZRDLGESA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.539 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.841 |
| Compound Name | 1-Naphthalenecarboxylic acid, 5-[2-(2,5-dihydro-2-oxo-3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1alpha,4aalpha,5alpha,8abeta)]-, Labda-8(20),13-diene-16,19-dioic acid, 15-hydroxy-, gamma-lactone, methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4741954 |
| Inchi | InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16?,17?,20-,21+/m1/s1 |
| Smiles | C[C@]12CCC[C@](C1CCC(=C)C2CCC3=CCOC3=O)(C)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients