7-[[(2S,4aS,6S)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
PubChem CID: 5459231
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| Compound Synonyms | NSC655153, 54165-75-2, 7-[[(2S,4aS,6S)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one, DTXSID10969114, NSC-655153, NCI60_019080, 7-[(2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl)methoxy]-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 7-[[(2S,4aS,6S)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNANPKYNOALKIV-IIWYAODKSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.177 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.629 |
| Compound Name | 7-[[(2S,4aS,6S)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9364654137931048 |
| Inchi | InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3/t18-,19?,20+,23?,24+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C([C@H](CCC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)O)(C)C)O |
| 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