Q105120861

[object Object]
Name[(3r,3ar,7as)-3-hydroxy-3-methyl-3a,4,5,7a-tetrahydro-2h-1-benzofuran-6-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ105120861
Mol. formulaC19H22O5
CAS registry number-
Mol. weight330.3757

Representations

Temporary LOTUS idLTS0053346
Name[(3r,3ar,7as)-3-hydroxy-3-methyl-3a,4,5,7a-tetrahydro-2h-1-benzofuran-6-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESC[C@]1(O)CO[C@H]2C=C(COC(=O)/C=C/c3ccc(O)cc3)CC[C@H]21
2D SMILESCC1(O)COC2C=C(COC(=O)C=Cc3ccc(O)cc3)CCC21
IUPAC name[(3R,3aR,7aS)-3-hydroxy-3-methyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-6-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C19H22O5/c1-19(22)12-24-17-10-14(4-8-16(17)19)11-23-18(21)9-5-13-2-6-15(20)7-3-13/h2-3,5-7,9-10,16-17,20,22H,4,8,11-12H2,1H3/b9-5+/t16-,17+,19+/m1/s1
InChIKeyIUVKFRYCDSXZIC-WMQMGCBPSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)CC2=CC3OCCC3CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Haplopappus  Haplopappus taeda Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoids-

Molecular Properties

Total atom number46
Heavy atom number24
Bond count26
Number of carbons19
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.28
Alogp2.35
Alogp25.52
Apol 52.1194
Bpol 28.8406
EccentricConnectivityIndexDescriptor 608
FmfDescriptor 0.8333
Fsp3 0.4211
FragmentComplexityDescriptor 1752.05
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber1623
Xlogp 1.933
ZagrebIndex 126
TopoPSA 75.99