Q105193578

[object Object]
Name(9r)-6,8-dihydroxy-2,2,4,4-tetramethyl-5-(3-methylbutanoyl)-9-(2-methylpropyl)-9h-xanthene-1,3-dione
WikidataQ105193578
Mol. formulaC26H34O6
CAS registry number-
Mol. weight442.5455

Representations

Temporary LOTUS idLTS0022716
Name(9r)-6,8-dihydroxy-2,2,4,4-tetramethyl-5-(3-methylbutanoyl)-9-(2-methylpropyl)-9h-xanthene-1,3-dione
Canonical SMILESCC(C)CC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2CC(C)C
2D SMILESCC(C)CC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C
IUPAC name(9R)-6,8-dihydroxy-2,2,4,4-tetramethyl-5-(3-methylbutanoyl)-9-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-xanthene-1,3-dione
InChIInChI=1S/C26H34O6/c1-12(2)9-14-18-16(28)11-17(29)20(15(27)10-13(3)4)21(18)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3/t14-/m1/s1
InChIKeyOKIQBSRHXBDWPA-CQSZACIVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC3=C1CCCC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myrtaceae  Rhodomyrtus  Rhodomyrtus tomentosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesPhloroglucinolsDimeric phloroglucinols

Molecular Properties

Total atom number66
Heavy atom number32
Bond count34
Number of carbons26
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.15
Alogp5.13
Alogp226.36
Apol 73.243
Bpol 41.959
EccentricConnectivityIndexDescriptor 565
FmfDescriptor 0.4375
Fsp3 0.5769
FragmentComplexityDescriptor 3632.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 1
WienerPathNumber2436
Xlogp 5.438
ZagrebIndex 178
TopoPSA 100.9