Q104917321

[object Object]
Name(1s,2s,5s)-2-methyl-5-[(1s)-1,2,2-trimethylcyclopentyl]cyclohex-3-ene-1,2-diol
WikidataQ104917321
Mol. formulaC15H26O2
CAS registry number-
Mol. weight238.3663

Representations

Temporary LOTUS idLTS0226171
Name(1s,2s,5s)-2-methyl-5-[(1s)-1,2,2-trimethylcyclopentyl]cyclohex-3-ene-1,2-diol
Canonical SMILESCC1(C)CCC[C@@]1(C)[C@@H]1C=C[C@](C)(O)[C@@H](O)C1
2D SMILESCC1(O)C=CC(C2(C)CCCC2(C)C)CC1O
IUPAC name(1S,2S,5S)-2-methyl-5-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-3-ene-1,2-diol
InChIInChI=1S/C15H26O2/c1-13(2)7-5-8-14(13,3)11-6-9-15(4,17)12(16)10-11/h6,9,11-12,16-17H,5,7-8,10H2,1-4H3/t11-,12+,14+,15+/m1/s1
InChIKeyARHSYZHJIIRPIL-DHMWGJHJSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC(CCC1)C2CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Jungermanniaceae  Jungermannia  Jungermannia infusca Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsCuparane sesquiterpenoids

Molecular Properties

Total atom number43
Heavy atom number17
Bond count18
Number of carbons15
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.38
Alogp2.59
Alogp26.73
Apol 45.3406
Bpol 28.4234
EccentricConnectivityIndexDescriptor 201
FmfDescriptor 0.6471
Fsp3 0.8667
FragmentComplexityDescriptor 1664.02
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber467
Xlogp 4.476
ZagrebIndex 96
TopoPSA 40.46