9,11-Dihydroxy-3,3-dimethyl-10-(3-methyl-but-2-enyl)-3H-pyrano(3,2-a)xanthen-12-one
PubChem CID: 5495848
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| Compound Synonyms | Calothwaitesixanthone, 105037-93-2, 9,11-Dihydroxy-3,3-dimethyl-10-(3-methyl-but-2-enyl)-3H-pyrano(3,2-a)xanthen-12-one, DTXSID30146920, 9,11-Dihydroxy-3,3-dimethyl-10-(3-methyl-but-2-enyl)-3H-pyrano[3,2-a]xanthen-12-one, CHEMBL1171645, DTXCID5069411, SCHEMBL25206365, 9,11-dihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,11-dihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C23H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPCMZEMPMMZZPL-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.818 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.603 |
| Compound Name | 9,11-Dihydroxy-3,3-dimethyl-10-(3-methyl-but-2-enyl)-3H-pyrano(3,2-a)xanthen-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.330228800000001 |
| Inchi | InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)11-18-20(21(13)25)22(26)19-14-9-10-23(3,4)28-16(14)7-8-17(19)27-18/h5,7-11,24-25H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C3)OC(C=C4)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Caledonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all