Q105124380

[object Object]
Name5-[(2r,3s)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4,7-dimethoxy-2h-1,3-benzodioxole
WikidataQ105124380
Mol. formulaC24H30O7
CAS registry number-
Mol. weight430.4917

Representations

Temporary LOTUS idLTS0096594
Name5-[(2r,3s)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4,7-dimethoxy-2h-1,3-benzodioxole
Canonical SMILESCOc1cc(OC)c(C2C(c3cc(OC)c4c(c3OC)OCO4)[C@H](C)[C@@H]2C)cc1OC
2D SMILESCOc1cc(OC)c(C2C(C)C(C)C2c2cc(OC)c3c(c2OC)OCO3)cc1OC
IUPAC name5-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4,7-dimethoxy-2H-1,3-benzodioxole
InChIInChI=1S/C24H30O7/c1-12-13(2)21(15-9-19(28-6)23-24(22(15)29-7)31-11-30-23)20(12)14-8-17(26-4)18(27-5)10-16(14)25-3/h8-10,12-13,20-21H,11H2,1-7H3/t12-,13+,20?,21?/m0/s1
InChIKeyJBJQHNMYAWPHMI-BUTIDPASSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)C3CCC3c4ccccc4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Mosla  Mosla scabra Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsLignans|LignansNeolignans|Minor lignans

Molecular Properties

Total atom number61
Heavy atom number31
Bond count34
Number of carbons24
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1
Alogp4.58
Alogp221
Apol 67.8578
Bpol 46.2082
EccentricConnectivityIndexDescriptor 627
FmfDescriptor 0.6129
Fsp3 0.5
FragmentComplexityDescriptor 3166.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2441
Xlogp 4.694
ZagrebIndex 168
TopoPSA 64.61