7-[[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
PubChem CID: 11873470
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 7-[[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPAXJOUATWLOPR-DRMXPCRNSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.719 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.713 |
| Compound Name | 7-[[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.966286514285715 |
| Inchi | InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3/t18-,20-,24-/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@@]([C@@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CCC(=O)C2(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients