Q105313765

[object Object]
Name(1r,2r,5s,9s,10s,11r,12r,13s)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradecan-7-one
WikidataQ105313765
Mol. formulaC15H20O6
CAS registry number-
Mol. weight296.3163

Representations

Temporary LOTUS idLTS0107724
Name(1r,2r,5s,9s,10s,11r,12r,13s)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradecan-7-one
Canonical SMILESC=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13O[C@H]1[C@@H](O)[C@](C)(O)[C@H]23
2D SMILESC=C1C(=O)OC2C1CCC(C)(O)C13OC1C(O)C(C)(O)C23
IUPAC name(1R,2R,5S,9S,10S,11R,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.0¹,¹³.0⁵,⁹]tetradecan-7-one
InChIInChI=1S/C15H20O6/c1-6-7-4-5-13(2,18)15-9(8(7)20-12(6)17)14(3,19)10(16)11(15)21-15/h7-11,16,18-19H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14+,15+/m0/s1
InChIKeyWVTVTJZYCQMZFX-CQWRAAPUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCCC34OC4CCC3C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Artemisia  Artemisia deserti Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Artemisia  Artemisia xanthochroa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number41
Heavy atom number21
Bond count24
Number of carbons15
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.6
Alogp-0.5
Alogp20.25
Apol 44.5479
Bpol 26.6541
EccentricConnectivityIndexDescriptor 266
FmfDescriptor 0.6667
Fsp3 0.8
FragmentComplexityDescriptor 1516.06
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber723
Xlogp -0.316
ZagrebIndex 134
TopoPSA 99.52