Cyclopenta(c)pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aR,7S,7aS)-
PubChem CID: 6431022
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| Compound Synonyms | (+)-cis,cis-Nepetalactone, cis,cis-Nepetalactone, 21651-53-6, (4aR,7S,7aS)-Nepetalactone, cis-cis-nepetalactone, L488Q0FFC1, Nepetalactone, cis,cis, 4abeta,7alpha,7abeta-Nepetalactone, Nepetalactone, (+)-(4aR,7S,7aS)-, UNII-L488Q0FFC1, (+)-(4aR,7S,7aS)-nepetalactone, (4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one, Cyclopenta(c)pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aR,7S,7aS)-, Cyclopenta[c]pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aR,7S,7aS)-, 4a.beta.,7.alpha.,7a.beta.-Nepetalactone, Z,Z-NEPETALACTONE, Nepetalactone, 4ab,7a,7ab, DTXSID1075197, SCHEMBL13094329, CHEBI:144482, ZDKZHVNKFOXMND-XVYDVKMFSA-N, C22201, Q27282686, (4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1(4aH)-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 242.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDKZHVNKFOXMND-XVYDVKMFSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.67 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.012 |
| Compound Name | Cyclopenta(c)pyran-1(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-, (4aR,7S,7aS)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.073864 |
| Inchi | InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients