Q104667758

[object Object]
Name(1s,2r,4s)-1-methyl-4-[(2s)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol
WikidataQ104667758
Mol. formulaC15H28O3
CAS registry number-
Mol. weight256.3816

Representations

Temporary LOTUS idLTS0206526
Name(1s,2r,4s)-1-methyl-4-[(2s)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol
Canonical SMILESCC(C)=CCC[C@H](C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1
2D SMILESCC(C)=CCCC(C)C1(O)CCC(C)(O)C(O)C1
IUPAC name(1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol
InChIInChI=1S/C15H28O3/c1-11(2)6-5-7-12(3)15(18)9-8-14(4,17)13(16)10-15/h6,12-13,16-18H,5,7-10H2,1-4H3/t12-,13+,14-,15-/m0/s1
InChIKeyLPCGSRPICJBRCD-XGUBFFRZSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lauraceae  Machilus  Machilus zuihoensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsBisabolane sesquiterpenoids

Molecular Properties

Total atom number46
Heavy atom number18
Bond count18
Number of carbons15
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.73
Alogp2.25
Alogp25.07
Apol 47.4762
Bpol 30.6098
EccentricConnectivityIndexDescriptor 274
FmfDescriptor 0.3333
Fsp3 0.8667
FragmentComplexityDescriptor 1810.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber646
Xlogp 2.903
ZagrebIndex 90
TopoPSA 60.69