Q105255926

[object Object]
Name[(4r)-4-[(2r)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohex-1-en-1-yl]methyl furan-2-carboxylate
WikidataQ105255926
Mol. formulaC20H28O4
CAS registry number-
Mol. weight332.4347

Representations

Temporary LOTUS idLTS0025705
Name[(4r)-4-[(2r)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohex-1-en-1-yl]methyl furan-2-carboxylate
Canonical SMILESCC(C)=CCC[C@@](C)(O)[C@H]1CC=C(COC(=O)c2ccco2)CC1
2D SMILESCC(C)=CCCC(C)(O)C1CC=C(COC(=O)c2ccco2)CC1
IUPAC name[(4R)-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohex-1-en-1-yl]methyl furan-2-carboxylate
InChIInChI=1S/C20H28O4/c1-15(2)6-4-12-20(3,22)17-10-8-16(9-11-17)14-24-19(21)18-7-5-13-23-18/h5-8,13,17,22H,4,9-12,14H2,1-3H3/t17-,20+/m0/s1
InChIKeySMHIKDBMNREKKM-FXAWDEMLSA-N
Deep SMILEScould not be computed
Murcko Frameworko1cccc1COCC2=CCCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Podolepis  Podolepis rugata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsBisabolane sesquiterpenoids

Molecular Properties

Total atom number52
Heavy atom number24
Bond count25
Number of carbons20
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.28
Alogp4.66
Alogp221.69
Apol 57.0782
Bpol 35.3998
EccentricConnectivityIndexDescriptor 570
FmfDescriptor 0.5833
Fsp3 0.55
FragmentComplexityDescriptor 2257.04
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber1634
Xlogp 3.361
ZagrebIndex 118
TopoPSA 59.67