Q104996542

[object Object]
Name(3as,4r,9as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-2,2-dimethyl-3ah,4h,9h,9ah-naphtho[2,3-d][1,3]dioxol-6-ol
WikidataQ104996542
Mol. formulaC23H28O8
CAS registry number-
Mol. weight432.4645

Representations

Temporary LOTUS idLTS0064029
Name(3as,4r,9as)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-2,2-dimethyl-3ah,4h,9h,9ah-naphtho[2,3-d][1,3]dioxol-6-ol
Canonical SMILESCOc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@@H]3OC(C)(C)O[C@H]32)cc(OC)c1O
2D SMILESCOc1cc(C2c3c(cc(OC)c(O)c3OC)CC3OC(C)(C)OC32)cc(OC)c1O
IUPAC name(3aS,4R,9aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-2,2-dimethyl-2H,3aH,4H,9H,9aH-naphtho[2,3-d][1,3]dioxol-6-ol
InChIInChI=1S/C23H28O8/c1-23(2)30-16-10-12-9-15(28-5)20(25)22(29-6)18(12)17(21(16)31-23)11-7-13(26-3)19(24)14(8-11)27-4/h7-9,16-17,21,24-25H,10H2,1-6H3/t16-,17+,21+/m0/s1
InChIKeyFKECPAHWABPMES-CSODHUTKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1COC2C1Cc3ccccc3C2c4ccccc4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Poaceae  Bambusa  Bambusa emeiensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansArylnaphthalene and aryltetralin lignans

Molecular Properties

Total atom number59
Heavy atom number31
Bond count34
Number of carbons23
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp2.63
Alogp26.89
Apol 65.5662
Bpol 42.1058
EccentricConnectivityIndexDescriptor 560
FmfDescriptor 0.6129
Fsp3 0.4783
FragmentComplexityDescriptor 2914.08
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber2297
Xlogp 2.492
ZagrebIndex 172
TopoPSA 95.84