Q104946108

[object Object]
Name(4ar,5s,6r,8as)-8a-[(acetyloxy)methyl]-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
WikidataQ104946108
Mol. formulaC22H28O5
CAS registry number-
Mol. weight372.4556

Representations

Temporary LOTUS idLTS0140469
Name(4ar,5s,6r,8as)-8a-[(acetyloxy)methyl]-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
Canonical SMILESCC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1C=CC=C2C(=O)O
2D SMILESCC(=O)OCC12CCC(C)C(C)(CCc3ccoc3)C1C=CC=C2C(=O)O
IUPAC name(4aR,5S,6R,8aS)-8a-[(acetyloxy)methyl]-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
InChIInChI=1S/C22H28O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h4-6,9,12-13,15,19H,7-8,10-11,14H2,1-3H3,(H,24,25)/t15-,19-,21+,22-/m1/s1
InChIKeyBUIGVZOGLRDZCC-SPPOGVHBSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)CCC2CCCC3C=CC=CC32

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsHalimane diterpenoids

Molecular Properties

Total atom number55
Heavy atom number27
Bond count29
Number of carbons22
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.39
Alogp3.71
Alogp213.76
Apol 61.4002
Bpol 36.3578
EccentricConnectivityIndexDescriptor 482
FmfDescriptor 0.6296
Fsp3 0.5455
FragmentComplexityDescriptor 2547.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1677
Xlogp 4.321
ZagrebIndex 144
TopoPSA 76.74