Q105110641

[object Object]
Name(4s,7s,11s)-5-chloro-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-4-ol
WikidataQ105110641
Mol. formulaC9H13ClO3
CAS registry number-
Mol. weight204.651

Representations

Temporary LOTUS idLTS0190593
Name(4s,7s,11s)-5-chloro-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-4-ol
Canonical SMILESO[C@@]12COC3OCC[C@@H](CC1Cl)[C@H]32
2D SMILESOC12COC3OCCC(CC1Cl)C32
IUPAC name(4S,7S,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-4-ol
InChIInChI=1S/C9H13ClO3/c10-6-3-5-1-2-12-8-7(5)9(6,11)4-13-8/h5-8,11H,1-4H2/t5-,6?,7+,8?,9-/m0/s1
InChIKeyHYLRQTWCGVZFFU-IOXKEGPVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC3COC1C32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Orobanchaceae  Cistanche  Cistanche salsa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsIridoids monoterpenoids

Molecular Properties

Total atom number26
Heavy atom number13
Bond count15
Number of carbons9
Minimal number of rings3
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.5
Alogp0.47
Alogp20.22
Apol 29.0943
Bpol 18.4637
EccentricConnectivityIndexDescriptor 120
FmfDescriptor 0.8462
Fsp3 1
FragmentComplexityDescriptor 628.04
PetitjeanNumber 0.4
LipinskiRuleOf5Failures 0
WienerPathNumber199
Xlogp 0.515
ZagrebIndex 78
TopoPSA 38.69