Q105213404

[object Object]
Name(3s,3as,6r,11as)-3,6,10-trimethyl-3h,3ah,4h,5h,6h,8h,11h,11ah-cyclodeca[b]furan-2,7-dione
WikidataQ105213404
Mol. formulaC15H22O3
CAS registry number-
Mol. weight250.3339

Representations

Temporary LOTUS idLTS0236107
Name(3s,3as,6r,11as)-3,6,10-trimethyl-3h,3ah,4h,5h,6h,8h,11h,11ah-cyclodeca[b]furan-2,7-dione
Canonical SMILESC/C1=C\CC(=O)[C@H](C)CC[C@@H]2[C@H](C1)OC(=O)[C@H]2C
2D SMILESCC1=CCC(=O)C(C)CCC2C(C1)OC(=O)C2C
IUPAC name(3S,3aS,6R,11aS)-3,6,10-trimethyl-2H,3H,3aH,4H,5H,6H,7H,8H,11H,11aH-cyclodeca[b]furan-2,7-dione
InChIInChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h4,10-12,14H,5-8H2,1-3H3/b9-4+/t10-,11+,12+,14+/m1/s1
InChIKeyPQRMUWWEXAQGMS-MKVMKECJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCCCCC=CCC12

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number40
Heavy atom number18
Bond count19
Number of carbons15
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.03
Alogp2.77
Alogp27.68
Apol 43.4754
Bpol 27.8826
EccentricConnectivityIndexDescriptor 236
FmfDescriptor 0.7222
Fsp3 0.7333
FragmentComplexityDescriptor 1375.03
PetitjeanNumber 0.375
LipinskiRuleOf5Failures 0
WienerPathNumber558
Xlogp 1.666
ZagrebIndex 92
TopoPSA 43.37