rel-(3R,4R)-9-(1,1-Dimethyl-2-propen-1-yl)-3,4-dihydro-3,4,8,11-tetrahydroxy-2,2-dimethylpyrano(3,2-c)xanthen-7(2H)-one
PubChem CID: 163056261
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| Compound Synonyms | 124676-45-5, rel-(3R,4R)-9-(1,1-Dimethyl-2-propen-1-yl)-3,4-dihydro-3,4,8,11-tetrahydroxy-2,2-dimethylpyrano[3,2-c]xanthen-7(2H)-one, (3S,4S)-3,4,8,11-tetrahydroxy-2,2-dimethyl-9-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano(3,2-c)xanthen-7-one, (3S,4S)-3,4,8,11-tetrahydroxy-2,2-dimethyl-9-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-c]xanthen-7-one, rel-(3R,4R)-9-(1,1-Dimethyl-2-propen-1-yl)-3,4-dihydro-3,4,8,11-tetrahydroxy-2,2-dimethylpyrano(3,2-c)xanthen-7(2H)-one, DTXSID401105396 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-3,4,8,11-tetrahydroxy-2,2-dimethyl-9-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-c]xanthen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKSZVVYEZUCUBU-KKSFZXQISA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.44 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.204 |
| Compound Name | rel-(3R,4R)-9-(1,1-Dimethyl-2-propen-1-yl)-3,4-dihydro-3,4,8,11-tetrahydroxy-2,2-dimethylpyrano(3,2-c)xanthen-7(2H)-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.250148933333334 |
| Inchi | InChI=1S/C23H24O7/c1-6-22(2,3)12-9-13(24)20-14(17(12)27)15(25)10-7-8-11-16(26)21(28)23(4,5)30-19(11)18(10)29-20/h6-9,16,21,24,26-28H,1H2,2-5H3/t16-,21-/m0/s1 |
| Smiles | CC1([C@H]([C@H](C2=C(O1)C3=C(C=C2)C(=O)C4=C(C(=CC(=C4O3)O)C(C)(C)C=C)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients