Q105146051

[object Object]
Name6-ethenyl-6,8-dimethyl-3-methylidene-2,7-dioxo-hexahydrocycloocta[b]furan-4-yl 2-(hydroxymethyl)but-2-enoate
WikidataQ105146051
Mol. formulaC20H26O6
CAS registry number-
Mol. weight362.4176

Representations

Temporary LOTUS idLTS0209945
Name6-ethenyl-6,8-dimethyl-3-methylidene-2,7-dioxo-hexahydrocycloocta[b]furan-4-yl 2-(hydroxymethyl)but-2-enoate
Canonical SMILESC=CC1(C)CC(OC(=O)C(=CC)CO)C2C(=C)C(=O)OC2CC(C)C1=O
2D SMILESC=CC1(C)CC(OC(=O)C(=CC)CO)C2C(=C)C(=O)OC2CC(C)C1=O
IUPAC name6-ethenyl-6,8-dimethyl-3-methylidene-2,7-dioxo-decahydrocycloocta[b]furan-4-yl 2-(hydroxymethyl)but-2-enoate
InChIInChI=1S/C20H26O6/c1-6-13(10-21)19(24)26-15-9-20(5,7-2)17(22)11(3)8-14-16(15)12(4)18(23)25-14/h6-7,11,14-16,21H,2,4,8-10H2,1,3,5H3
InChIKeyKUBCFNJIKFBWBC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCCCCCC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Stevia  Stevia jujuyensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsElemane sesquiterpenoids

Molecular Properties

Total atom number52
Heavy atom number26
Bond count27
Number of carbons20
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.99
Alogp2.42
Alogp25.85
Apol 57.3486
Bpol 35.1294
EccentricConnectivityIndexDescriptor 412
FmfDescriptor 0.4231
Fsp3 0.55
FragmentComplexityDescriptor 2159.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1491
Xlogp 2.019
ZagrebIndex 134
TopoPSA 89.9