Q105341937

[object Object]
Name[(1r,2e,8r,10r,11s)-8,10,11-trihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-6-yl]methyl 2-methylprop-2-enoate
WikidataQ105341937
Mol. formulaC19H24O8
CAS registry number-
Mol. weight380.3898

Representations

Temporary LOTUS idLTS0100214
Name[(1r,2e,8r,10r,11s)-8,10,11-trihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-6-yl]methyl 2-methylprop-2-enoate
Canonical SMILESC=C(C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@H]2O)OC1=O
2D SMILESC=C(C)C(=O)OCC1=C2C(=CC3(C)CCC(O)(O3)C(C)(O)CC2O)OC1=O
IUPAC name[(1R,2E,8R,10R,11S)-8,10,11-trihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0³,⁷]tetradeca-2,6-dien-6-yl]methyl 2-methylprop-2-enoate
InChIInChI=1S/C19H24O8/c1-10(2)15(21)25-9-11-14-12(20)7-18(4,23)19(24)6-5-17(3,27-19)8-13(14)26-16(11)22/h8,12,20,23-24H,1,5-7,9H2,2-4H3/b13-8+/t12-,17-,18-,19+/m1/s1
InChIKeyXTUQPQRJSZRSDZ-VPKOSVKTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2=CC3OC(CCCC2=CC1)CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Piptocarpha  Piptocarpha opaca Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number51
Heavy atom number27
Bond count29
Number of carbons19
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.37
Alogp0.27
Alogp20.07
Apol 55.859
Bpol 33.901
EccentricConnectivityIndexDescriptor 495
FmfDescriptor 0.5185
Fsp3 0.5789
FragmentComplexityDescriptor 2107.08
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1672
Xlogp 0.573
ZagrebIndex 152
TopoPSA 122.52