Q105382844

[object Object]
Name(3ar,11as)-6-methyl-3-methylidene-2-oxo-3ah,4h,7h,8h,11h,11ah-cyclodeca[b]furan-10-carboxylic acid
WikidataQ105382844
Mol. formulaC15H18O4
CAS registry number-
Mol. weight262.3016

Representations

Temporary LOTUS idLTS0218217
Name(3ar,11as)-6-methyl-3-methylidene-2-oxo-3ah,4h,7h,8h,11h,11ah-cyclodeca[b]furan-10-carboxylic acid
Canonical SMILESC=C1C(=O)O[C@H]2C/C(C(=O)O)=C\CC/C(C)=C/C[C@H]12
2D SMILESC=C1C(=O)OC2CC(C(=O)O)=CCCC(C)=CCC12
IUPAC name(3aR,11aS)-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-10-carboxylic acid
InChIInChI=1S/C15H18O4/c1-9-4-3-5-11(14(16)17)8-13-12(7-6-9)10(2)15(18)19-13/h5-6,12-13H,2-4,7-8H2,1H3,(H,16,17)/b9-6+,11-5+/t12-,13+/m1/s1
InChIKeyZTCKLMZDVQRERE-OLRSHLRNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CC=CCCC=CCC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Arctotis  Arctotis arctotoides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Schkuhria  Schkuhria schkuhrioides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number37
Heavy atom number19
Bond count20
Number of carbons15
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.52
Alogp3.01
Alogp29.03
Apol 41.6103
Bpol 23.5097
EccentricConnectivityIndexDescriptor 242
FmfDescriptor 0.6842
Fsp3 0.4667
FragmentComplexityDescriptor 1102.04
PetitjeanNumber 0.2857
LipinskiRuleOf5Failures 0
WienerPathNumber650
Xlogp 2.009
ZagrebIndex 96
TopoPSA 63.6