Q104984064

[object Object]
Name(3s,4r,5r)-3-[13-(2h-1,3-benzodioxol-5-yl)tridecyl]-4-hydroxy-5-methyloxolan-2-one
WikidataQ104984064
Mol. formulaC25H38O5
CAS registry number-
Mol. weight418.5672

Representations

Temporary LOTUS idLTS0159617
Name(3s,4r,5r)-3-[13-(2h-1,3-benzodioxol-5-yl)tridecyl]-4-hydroxy-5-methyloxolan-2-one
Canonical SMILESC[C@H]1OC(=O)[C@@H](CCCCCCCCCCCCCc2ccc3c(c2)OCO3)[C@H]1O
2D SMILESCC1OC(=O)C(CCCCCCCCCCCCCc2ccc3c(c2)OCO3)C1O
IUPAC name(3S,4R,5R)-3-[13-(2H-1,3-benzodioxol-5-yl)tridecyl]-4-hydroxy-5-methyloxolan-2-one
InChIInChI=1S/C25H38O5/c1-19-24(26)21(25(27)30-19)14-12-10-8-6-4-2-3-5-7-9-11-13-20-15-16-22-23(17-20)29-18-28-22/h15-17,19,21,24,26H,2-14,18H2,1H3/t19-,21+,24+/m1/s1
InChIKeyDLBNWYBWBRNHGU-IZIIKQMZSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)CCCCCCCCCCCCCC3COCC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Myristicaceae  Virola  Virola surinamensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesLinear polyketidesAcetogenins

Molecular Properties

Total atom number68
Heavy atom number30
Bond count32
Number of carbons25
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.01
Alogp7.02
Alogp249.22
Apol 73.3481
Bpol 48.2479
EccentricConnectivityIndexDescriptor 1089
FmfDescriptor 0.9
Fsp3 0.72
FragmentComplexityDescriptor 4030.05
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 2
WienerPathNumber3763
Xlogp 7.704
ZagrebIndex 146
TopoPSA 64.99