Q105347411

[object Object]
Name4-{2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-5h-furan-2-one
WikidataQ105347411
Mol. formulaC20H30O3
CAS registry number-
Mol. weight318.4512

Representations

Temporary LOTUS idLTS0269878
Name4-{2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-5h-furan-2-one
Canonical SMILESCC1(C)CCCC2(C)C(CCC3=CC(=O)OC3)C(CO)=CCC12
2D SMILESCC1(C)CCCC2(C)C(CCC3=CC(=O)OC3)C(CO)=CCC12
IUPAC name4-{2-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one
InChIInChI=1S/C20H30O3/c1-19(2)9-4-10-20(3)16(15(12-21)6-8-17(19)20)7-5-14-11-18(22)23-13-14/h6,11,16-17,21H,4-5,7-10,12-13H2,1-3H3
InChIKeyYEUIYKUIQPYCPS-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)CCC2C=CCC3CCCCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Baccharis  Baccharis trinervis 
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Baccharis  Baccharis eggersii Wikidata logo
Ref:

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsLabdane diterpenoids

Molecular Properties

Total atom number53
Heavy atom number23
Bond count25
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.01
Alogp4.07
Alogp216.58
Apol 57.6098
Bpol 35.6702
EccentricConnectivityIndexDescriptor 398
FmfDescriptor 0.7391
Fsp3 0.75
FragmentComplexityDescriptor 2519.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1125
Xlogp 4.831
ZagrebIndex 126
TopoPSA 46.53