(4aR,7R,8S,8aR)-4,4a,7,8-tetramethyl-8-(3-oxobutyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID: 12082660
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,7R,8S,8aR)-4,4a,7,8-tetramethyl-8-(3-oxobutyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIUORYCGUNFGHQ-QTXLCTLRSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.178 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.743 |
| Compound Name | (4aR,7R,8S,8aR)-4,4a,7,8-tetramethyl-8-(3-oxobutyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.472604 |
| Inchi | InChI=1S/C18H28O2/c1-12-6-8-18(5)13(2)10-15(20)11-16(18)17(12,4)9-7-14(3)19/h10,12,16H,6-9,11H2,1-5H3/t12-,16-,17+,18+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)C)CC(=O)C=C2C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helenium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients