Q105111311

[object Object]
Name(1s,2r,4ar,8ar)-1,4a,5-trimethyl-1-(3-methylidenepent-4-en-1-yl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
WikidataQ105111311
Mol. formulaC20H30O2
CAS registry number-
Mol. weight302.4518

Representations

Temporary LOTUS idLTS0168365
Name(1s,2r,4ar,8ar)-1,4a,5-trimethyl-1-(3-methylidenepent-4-en-1-yl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
Canonical SMILESC=CC(=C)CC[C@]1(C)[C@H](C(=O)O)CC[C@@]2(C)C(C)=CCC[C@H]12
2D SMILESC=CC(=C)CCC1(C)C(C(=O)O)CCC2(C)C(C)=CCCC21
IUPAC name(1S,2R,4aR,8aR)-1,4a,5-trimethyl-1-(3-methylidenepent-4-en-1-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene-2-carboxylic acid
InChIInChI=1S/C20H30O2/c1-6-14(2)10-12-20(5)16(18(21)22)11-13-19(4)15(3)8-7-9-17(19)20/h6,8,16-17H,1-2,7,9-13H2,3-5H3,(H,21,22)/t16-,17-,19-,20+/m0/s1
InChIKeyIDFBKACEWOZHRY-QGZVKYPTSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2CCCCC2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Jungermanniaceae  Jungermannia  Jungermannia infusca Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane diterpenoids

Molecular Properties

Total atom number52
Heavy atom number22
Bond count23
Number of carbons20
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.27
Alogp5.1
Alogp225.98
Apol 56.8078
Bpol 33.7542
EccentricConnectivityIndexDescriptor 322
FmfDescriptor 0.4545
Fsp3 0.65
FragmentComplexityDescriptor 2347.02
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 1
WienerPathNumber944
Xlogp 6.618
ZagrebIndex 116
TopoPSA 37.3