Q104953740

[object Object]
Name(1s,2r,4ar,8ar)-1,4a,5-trimethyl-1-[(3z)-3-methyl-5-oxopent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
WikidataQ104953740
Mol. formulaC20H30O3
CAS registry number-
Mol. weight318.4512

Representations

Temporary LOTUS idLTS0086829
Name(1s,2r,4ar,8ar)-1,4a,5-trimethyl-1-[(3z)-3-methyl-5-oxopent-3-en-1-yl]-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
Canonical SMILESCC1=CCC[C@@H]2[C@](C)(CC/C(C)=C\C=O)[C@H](C(=O)O)CC[C@@]12C
2D SMILESCC(=CC=O)CCC1(C)C(C(=O)O)CCC2(C)C(C)=CCCC21
IUPAC name(1S,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(3Z)-3-methyl-5-oxopent-3-en-1-yl]-1,2,3,4,4a,7,8,8a-octahydronaphthalene-2-carboxylic acid
InChIInChI=1S/C20H30O3/c1-14(10-13-21)8-11-20(4)16(18(22)23)9-12-19(3)15(2)6-5-7-17(19)20/h6,10,13,16-17H,5,7-9,11-12H2,1-4H3,(H,22,23)/b14-10-/t16-,17-,19-,20+/m0/s1
InChIKeyCCRJBYFBLSIAHK-GPXFBNPFSA-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

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Symphyopappus  Symphyopappus reticulatus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane 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 1.26
Alogp4.6
Alogp221.15
Apol 57.6098
Bpol 34.7122
EccentricConnectivityIndexDescriptor 376
FmfDescriptor 0.4348
Fsp3 0.7
FragmentComplexityDescriptor 2410.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1096
Xlogp 5.149
ZagrebIndex 120
TopoPSA 54.37