Q104974414

[object Object]
Name2-(2-hydroxyethylidene)-3-({14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan-7-yl}oxy)-3-oxopropyl 4-hydroxy-2-methylbut-2-enoate
WikidataQ104974414
Mol. formulaC25H30O9
CAS registry number-
Mol. weight474.5013

Representations

Temporary LOTUS idLTS0058928
Name2-(2-hydroxyethylidene)-3-({14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan-7-yl}oxy)-3-oxopropyl 4-hydroxy-2-methylbut-2-enoate
Canonical SMILESC=C1CC(OC(=O)C(=CCO)COC(=O)C(C)=CCO)C2C(=C)C(=O)OC2C2C1CC1OC12C
2D SMILESC=C1CC(OC(=O)C(=CCO)COC(=O)C(C)=CCO)C2C(=C)C(=O)OC2C2C1CC1OC12C
IUPAC name2-(2-hydroxyethylidene)-3-({14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan-7-yl}oxy)-3-oxopropyl 4-hydroxy-2-methylbut-2-enoate
InChIInChI=1S/C25H30O9/c1-12(5-7-26)22(28)31-11-15(6-8-27)24(30)32-17-9-13(2)16-10-18-25(4,34-18)20(16)21-19(17)14(3)23(29)33-21/h5-6,16-21,26-27H,2-3,7-11H2,1,4H3
InChIKeyDBIHKYLIDCOVHG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCCC3CC4OC4C3C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Cronquistia  Cronquistia pringlei Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Brickellia  Brickellia californica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number64
Heavy atom number34
Bond count37
Number of carbons25
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 0.96
Alogp1.35
Alogp21.81
Apol 71.2218
Bpol 43.3342
EccentricConnectivityIndexDescriptor 875
FmfDescriptor 0.4118
Fsp3 0.56
FragmentComplexityDescriptor 3367.09
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber3440
Xlogp 0.306
ZagrebIndex 186
TopoPSA 131.89