Q105236533

[object Object]
Name5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl 3-methylpentanoate
WikidataQ105236533
Mol. formulaC21H32O5
CAS registry number-
Mol. weight364.4766

Representations

Temporary LOTUS idLTS0082820
Name5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl 3-methylpentanoate
Canonical SMILESC=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(OC(=O)CC(C)CC)C12
2D SMILESC=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(OC(=O)CC(C)CC)C12
IUPAC name5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-4-yl 3-methylpentanoate
InChIInChI=1S/C21H32O5/c1-6-12(2)10-17(23)26-20-18(13(3)8-7-9-22)14(4)11-16-19(20)15(5)21(24)25-16/h12-13,16,19-20,22H,5-11H2,1-4H3
InChIKeyRHNRTKTXTFENOC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CC=CCC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Inula  Inula japonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number58
Heavy atom number26
Bond count27
Number of carbons21
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.99
Alogp4.02
Alogp216.12
Apol 62.3074
Bpol 40.7306
EccentricConnectivityIndexDescriptor 468
FmfDescriptor 0.3462
Fsp3 0.7143
FragmentComplexityDescriptor 2831.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1597
Xlogp 3.076
ZagrebIndex 130
TopoPSA 72.83