(2R,12S)-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-12-propan-2-yl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,11-dione
PubChem CID: 162928235
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| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,12S)-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-12-propan-2-yl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,11-dione |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C30H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJQFCQXFOHVYQJ-UXHICEINSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2R,12S)-5-hydroxy-9-methoxy-6,8,10,10-tetramethyl-2-phenyl-12-propan-2-yl-3,12-dihydro-2H-pyrano[2,3-a]xanthene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.22 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 488.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.376562666666669 |
| Inchi | InChI=1S/C30H32O6/c1-14(2)20-22-25(36-26-16(4)29(34-7)30(5,6)28(33)23(20)26)15(3)24(32)21-18(31)13-19(35-27(21)22)17-11-9-8-10-12-17/h8-12,14,19-20,32H,13H2,1-7H3/t19-,20+/m1/s1 |
| Smiles | CC1=C(C2=C(C3=C1OC4=C([C@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@H](CC2=O)C5=CC=CC=C5)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients