Q105000651

[object Object]
Name1-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-4-methylpentane-2,3,4-triol
WikidataQ105000651
Mol. formulaC15H26O3
CAS registry number-
Mol. weight254.3657

Representations

Temporary LOTUS idLTS0216947
Name1-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-4-methylpentane-2,3,4-triol
Canonical SMILESCC(C)(O)C(O)C(O)CC1(C)C2CC3C(C2)C31C
2D SMILESCC(C)(O)C(O)C(O)CC1(C)C2CC3C(C2)C31C
IUPAC name1-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-4-methylpentane-2,3,4-triol
InChIInChI=1S/C15H26O3/c1-13(2,18)12(17)11(16)7-14(3)8-5-9-10(6-8)15(9,14)4/h8-12,16-18H,5-7H2,1-4H3
InChIKeyFSIJVKIIIQJXQX-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1C2CC3C1C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rutaceae  Atalantia  Atalantia buxifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Duguetia  Duguetia glabriuscula Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsSantalane sesquiterpenoids

Molecular Properties

Total atom number44
Heavy atom number18
Bond count20
Number of carbons15
Minimal number of rings3
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.36
Alogp1.09
Alogp21.18
Apol 46.1426
Bpol 28.4234
EccentricConnectivityIndexDescriptor 236
FmfDescriptor 0.3889
Fsp3 1
FragmentComplexityDescriptor 1810.03
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber560
Xlogp 3.116
ZagrebIndex 112
TopoPSA 60.69