Q104403108

[object Object]
Name2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol
WikidataQ104403108
Mol. formulaC15H20O3
CAS registry number-
Mol. weight248.3181

Representations

Temporary LOTUS idLTS0156976
Name2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol
Canonical SMILESCc1cc2c(cc1O)C(C)C=CC(C(C)(C)O)O2
2D SMILESCc1cc2c(cc1O)C(C)C=CC(C(C)(C)O)O2
IUPAC name2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol
InChIInChI=1S/C15H20O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h5-9,14,16-17H,1-4H3
InChIKeyWYQLDPBFXNVPJE-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsSesquiterpenoids|Sesquiterpenoids|Bisabolane sesquiterpenoids

Molecular Properties

Total atom number38
Heavy atom number18
Bond count19
Number of carbons15
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.36
Alogp3.03
Alogp29.2
Apol 42.1419
Bpol 23.7801
EccentricConnectivityIndexDescriptor 228
FmfDescriptor 0.6111
Fsp3 0.4667
FragmentComplexityDescriptor 1215.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber552
Xlogp 2.888
ZagrebIndex 96
TopoPSA 49.69