Q105290142

[object Object]
Name2-[2-(2-formyl-5,5,8a-trimethyl-octahydronaphthalen-1-yl)ethylidene]butanedial
WikidataQ105290142
Mol. formulaC20H30O3
CAS registry number-
Mol. weight318.4512

Representations

Temporary LOTUS idLTS0186323
Name2-[2-(2-formyl-5,5,8a-trimethyl-octahydronaphthalen-1-yl)ethylidene]butanedial
Canonical SMILESCC1(C)CCCC2(C)C(CC=C(C=O)CC=O)C(C=O)CCC12
2D SMILESCC1(C)CCCC2(C)C(CC=C(C=O)CC=O)C(C=O)CCC12
IUPAC name2-[2-(2-formyl-5,5,8a-trimethyl-decahydronaphthalen-1-yl)ethylidene]butanedial
InChIInChI=1S/C20H30O3/c1-19(2)10-4-11-20(3)17(7-5-15(13-22)9-12-21)16(14-23)6-8-18(19)20/h5,12-14,16-18H,4,6-11H2,1-3H3
InChIKeyVOEKGBXENFNRQW-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2CCCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Zingiber  Zingiber mioga Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsLabdane diterpenoids

Molecular Properties

Total atom number53
Heavy atom number23
Bond count24
Number of carbons20
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp3.64
Alogp213.25
Apol 57.6098
Bpol 35.6702
EccentricConnectivityIndexDescriptor 380
FmfDescriptor 0.4348
Fsp3 0.75
FragmentComplexityDescriptor 2410.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1134
Xlogp 5.888
ZagrebIndex 118
TopoPSA 51.21