1H-3a,7-Methanoazulen-5(4H)-one, hexahydro-3,6,8,8-tetramethyl-
PubChem CID: 111402
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| Compound Synonyms | Cedranone, 68891-95-2, 1H-3a,7-Methanoazulen-5(4H)-one, hexahydro-3,6,8,8-tetramethyl-, EINECS 272-585-2, DTXSID60864443, Cedran-9-one #, SCHEMBL3503734, DTXCID10812959, NS00012551, Q67879774, 2,6,6,8-Tetramethyltricyclo(5.3.1.01,5)undecan-9-one, 3,6,8,8-tetramethyl-hexahydro-3a,7-methano-azulen-5-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHPQWDBBFXQHQC-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.602 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.91 |
| Compound Name | 1H-3a,7-Methanoazulen-5(4H)-one, hexahydro-3,6,8,8-tetramethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.751407199999999 |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C13CC(C2(C)C)C(C(=O)C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients