Q105174080

[object Object]
NameMethyl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate
WikidataQ105174080
Mol. formulaC23H26O8
CAS registry number-
Mol. weight430.4486

Representations

Temporary LOTUS idLTS0119333
NameMethyl (5r,6r,7r)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxole-6-carboxylate
Canonical SMILESCOC(=O)[C@H]1[C@H](CO)Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3
2D SMILESCOC(=O)C1C(CO)Cc2cc3c(cc2C1c1cc(OC)c(OC)c(OC)c1)OCO3
IUPAC namemethyl (5R,6R,7R)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylate
InChIInChI=1S/C23H26O8/c1-26-18-7-13(8-19(27-2)22(18)28-3)20-15-9-17-16(30-11-31-17)6-12(15)5-14(10-24)21(20)23(25)29-4/h6-9,14,20-21,24H,5,10-11H2,1-4H3/t14-,20+,21-/m0/s1
InChIKeyMXGHOMGUPJFHLU-DLPLYFIVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc3c(cc2OC1)C(c4ccccc4)CCC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cupressaceae  Juniperus  Juniperus thurifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansArylnaphthalene and aryltetralin lignans

Molecular Properties

Total atom number57
Heavy atom number31
Bond count34
Number of carbons23
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp2.85
Alogp28.12
Apol 64.2326
Bpol 40.8774
EccentricConnectivityIndexDescriptor 578
FmfDescriptor 0.6129
Fsp3 0.4348
FragmentComplexityDescriptor 2670.08
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber2339
Xlogp 1.902
ZagrebIndex 166
TopoPSA 92.68