Q105010946

[object Object]
Name(3ar,6as,7r,10as,10br)-3a-hydroxy-2,5-dimethyl-10-methylidene-7-(prop-1-en-2-yl)-6ah,7h,8h,9h,10ah,10bh-cyclohexa[e]azulene-1,4-dione
WikidataQ105010946
Mol. formulaC20H24O3
CAS registry number-
Mol. weight312.4035

Representations

Temporary LOTUS idLTS0170097
Name(3ar,6as,7r,10as,10br)-3a-hydroxy-2,5-dimethyl-10-methylidene-7-(prop-1-en-2-yl)-6ah,7h,8h,9h,10ah,10bh-cyclohexa[e]azulene-1,4-dione
Canonical SMILESC=C1CC[C@@H](C(=C)C)[C@@H]2C=C(C)C(=O)[C@@]3(O)C=C(C)C(=O)[C@@H]3[C@@H]12
2D SMILESC=C(C)C1CCC(=C)C2C1C=C(C)C(=O)C1(O)C=C(C)C(=O)C21
IUPAC name(3aR,6aS,7R,10aS,10bR)-3a-hydroxy-2,5-dimethyl-10-methylidene-7-(prop-1-en-2-yl)-1H,3aH,4H,6aH,7H,8H,9H,10H,10aH,10bH-cyclohexa[e]azulene-1,4-dione
InChIInChI=1S/C20H24O3/c1-10(2)14-7-6-11(3)16-15(14)8-12(4)19(22)20(23)9-13(5)18(21)17(16)20/h8-9,14-17,23H,1,3,6-7H2,2,4-5H3/t14-,15-,16-,17-,20+/m0/s1
InChIKeyGLIADXUPICDEPH-DRCYAFTPSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2CCCCC2C3CC=CC3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Jatropha  Jatropha curcas Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsRhamnofolane diterpenoids

Molecular Properties

Total atom number47
Heavy atom number23
Bond count25
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.42
Alogp3.19
Alogp210.16
Apol 53.609
Bpol 28.153
EccentricConnectivityIndexDescriptor 301
FmfDescriptor 0.6087
Fsp3 0.5
FragmentComplexityDescriptor 1895.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber955
Xlogp 2.591
ZagrebIndex 130
TopoPSA 54.37