Q105186130

[object Object]
Name2-[(5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde
WikidataQ105186130
Mol. formulaC21H34O3
CAS registry number-
Mol. weight334.4937

Representations

Temporary LOTUS idLTS0038070
Name2-[(5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde
Canonical SMILESC=C1CCC2C(C)(C)CCCC2(C)C1CC1OC(OC)CC1C=O
2D SMILESC=C1CCC2C(C)(C)CCCC2(C)C1CC1OC(OC)CC1C=O
IUPAC name2-[(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde
InChIInChI=1S/C21H34O3/c1-14-7-8-18-20(2,3)9-6-10-21(18,4)16(14)12-17-15(13-22)11-19(23-5)24-17/h13,15-19H,1,6-12H2,2-5H3
InChIKeyNVAZXGMNDVSPQO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC1CC2CCCC3CCCCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Turraeanthus  Turraeanthus africanus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|DiterpenoidsLabdane diterpenoids|

Molecular Properties

Total atom number58
Heavy atom number24
Bond count26
Number of carbons21
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp4.03
Alogp216.27
Apol 62.037
Bpol 41.959
EccentricConnectivityIndexDescriptor 407
FmfDescriptor 0.6667
Fsp3 0.8571
FragmentComplexityDescriptor 3048.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1225
Xlogp 6.359
ZagrebIndex 132
TopoPSA 35.53