Q105116727

[object Object]
Name(1s,4r)-3-formyl-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ105116727
Mol. formulaC19H18O6
CAS registry number-
Mol. weight342.3433

Representations

Temporary LOTUS idLTS0004480
Name(1s,4r)-3-formyl-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESC=C(C=O)[C@H]1C[C@H](OC(=O)/C=C/c2ccc(O)cc2)C(CO)=C1C=O
2D SMILESC=C(C=O)C1CC(OC(=O)C=Cc2ccc(O)cc2)C(CO)=C1C=O
IUPAC name(1S,4R)-3-formyl-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C19H18O6/c1-12(9-20)15-8-18(17(11-22)16(15)10-21)25-19(24)7-4-13-2-5-14(23)6-3-13/h2-7,9-10,15,18,22-23H,1,8,11H2/b7-4+/t15-,18+/m1/s1
InChIKeyIOKUHHOVWITKLG-TUVQABDQSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)C2C=CCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Adoxaceae  Viburnum  Viburnum luzonicum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsIridoids monoterpenoids

Molecular Properties

Total atom number43
Heavy atom number25
Bond count26
Number of carbons19
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.01
Alogp1.88
Alogp23.52
Apol 50.2543
Bpol 24.4677
EccentricConnectivityIndexDescriptor 557
FmfDescriptor 0.6
Fsp3 0.2105
FragmentComplexityDescriptor 1336.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1665
Xlogp 0.684
ZagrebIndex 122
TopoPSA 100.9