Q105337900

[object Object]
Name9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-(4-methoxyphenyl)acetate
WikidataQ105337900
Mol. formulaC24H24O7
CAS registry number-
Mol. weight424.4441

Representations

Temporary LOTUS idLTS0062984
Name9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl 2-(4-methoxyphenyl)acetate
Canonical SMILESC=C1C(=O)OC2C3C(CO)=CC(=O)C3=C(C)CC(OC(=O)Cc3ccc(OC)cc3)C12
2D SMILESC=C1C(=O)OC2C3C(CO)=CC(=O)C3=C(C)CC(OC(=O)Cc3ccc(OC)cc3)C12
IUPAC name9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-methoxyphenyl)acetate
InChIInChI=1S/C24H24O7/c1-12-8-18(30-19(27)9-14-4-6-16(29-3)7-5-14)21-13(2)24(28)31-23(21)22-15(11-25)10-17(26)20(12)22/h4-7,10,18,21-23,25H,2,8-9,11H2,1,3H3
InChIKeyXOSKEJNNRKYHCC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CCc1ccccc1)C2CC=C3CC=CC3C4OCCC24

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Lactuca  Lactuca tatarica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number55
Heavy atom number31
Bond count34
Number of carbons24
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.01
Alogp2.39
Alogp25.71
Apol 63.857
Bpol 34.859
EccentricConnectivityIndexDescriptor 779
FmfDescriptor 0.7097
Fsp3 0.375
FragmentComplexityDescriptor 2434.07
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber2639
Xlogp 0.644
ZagrebIndex 168
TopoPSA 99.13