Q105384876

[object Object]
Name(3s,4r,5r)-3-[9-(2h-1,3-benzodioxol-5-yl)nonyl]-4-hydroxy-5-methyloxolan-2-one
WikidataQ105384876
Mol. formulaC21H30O5
CAS registry number-
Mol. weight362.4607

Representations

Temporary LOTUS idLTS0173669
Name(3s,4r,5r)-3-[9-(2h-1,3-benzodioxol-5-yl)nonyl]-4-hydroxy-5-methyloxolan-2-one
Canonical SMILESC[C@H]1OC(=O)[C@@H](CCCCCCCCCc2ccc3c(c2)OCO3)[C@H]1O
2D SMILESCC1OC(=O)C(CCCCCCCCCc2ccc3c(c2)OCO3)C1O
IUPAC name(3S,4R,5R)-3-[9-(2H-1,3-benzodioxol-5-yl)nonyl]-4-hydroxy-5-methyloxolan-2-one
InChIInChI=1S/C21H30O5/c1-15-20(22)17(21(23)26-15)10-8-6-4-2-3-5-7-9-16-11-12-18-19(13-16)25-14-24-18/h11-13,15,17,20,22H,2-10,14H2,1H3/t15-,17+,20+/m1/s1
InChIKeyZWEUPJIIEPMLOM-SYNHAJSKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)CCCCCCCCCC3COCC3

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
Polyketides|PolyketidesLinear polyketides|Acetogenins|

Molecular Properties

Total atom number56
Heavy atom number26
Bond count28
Number of carbons21
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.01
Alogp5.19
Alogp226.94
Apol 60.9738
Bpol 39.5022
EccentricConnectivityIndexDescriptor 773
FmfDescriptor 0.8846
Fsp3 0.6667
FragmentComplexityDescriptor 2714.05
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 1
WienerPathNumber2317
Xlogp 5.428
ZagrebIndex 130
TopoPSA 64.99