Q105214870

[object Object]
Name(4r)-4-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-6-one
WikidataQ105214870
Mol. formulaC12H14O
CAS registry number-
Mol. weight174.2394

Representations

Temporary LOTUS idLTS0036021
Name(4r)-4-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-6-one
Canonical SMILESC[C@@H]1CCCc2cccc(=O)cc21
2D SMILESCC1CCCc2cccc(=O)cc21
IUPAC name(4R)-4-methyl-2,3,4,6-tetrahydro-1H-benzo[7]annulen-6-one
InChIInChI=1S/C12H14O/c1-9-4-2-5-10-6-3-7-11(13)8-12(9)10/h3,6-9H,2,4-5H2,1H3/t9-/m1/s1
InChIKeyPTSMDILTYWXXSJ-SECBINFHSA-N
Deep SMILEScould not be computed
Murcko FrameworkC=1C=C2C(=CCC1)CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Grindelia  Grindelia hirsutula Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids--

Molecular Properties

Total atom number27
Heavy atom number13
Bond count14
Number of carbons12
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp3.48
Alogp212.12
Apol 31.2571
Bpol 16.2629
EccentricConnectivityIndexDescriptor 127
FmfDescriptor 0.8462
Fsp3 0.4167
FragmentComplexityDescriptor 628.01
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber222
Xlogp 3.885
ZagrebIndex 66
TopoPSA 17.07