Q104961071

[object Object]
NameMethyl (1r,2r,4r,4ar,5's,8as)-5'-(furan-3-yl)-4-hydroxy-4a-(hydroxymethyl)-2-methyl-2'-oxo-2,3,4,7,8,8a-hexahydrospiro[naphthalene-1,3'-oxolane]-5-carboxylate
WikidataQ104961071
Mol. formulaC21H26O7
CAS registry number-
Mol. weight390.4277

Representations

Temporary LOTUS idLTS0138869
NameMethyl (1r,2r,4r,4ar,5's,8as)-5'-(furan-3-yl)-4-hydroxy-4a-(hydroxymethyl)-2-methyl-2'-oxo-2,3,4,7,8,8a-hexahydrospiro[naphthalene-1,3'-oxolane]-5-carboxylate
Canonical SMILESCOC(=O)C1=CCC[C@@H]2[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H](C)C[C@@H](O)[C@@]12CO
2D SMILESCOC(=O)C1=CCCC2C3(CC(c4ccoc4)OC3=O)C(C)CC(O)C12CO
IUPAC namemethyl (1R,2R,4R,4aR,5'S,8aS)-5'-(furan-3-yl)-4-hydroxy-4a-(hydroxymethyl)-2-methyl-2'-oxo-3,4,4a,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-carboxylate
InChIInChI=1S/C21H26O7/c1-12-8-17(23)21(11-22)14(18(24)26-2)4-3-5-16(21)20(12)9-15(28-19(20)25)13-6-7-27-10-13/h4,6-7,10,12,15-17,22-23H,3,5,8-9,11H2,1-2H3/t12-,15+,16-,17-,20-,21+/m1/s1
InChIKeyCJGYIGKJNBOHMN-VKCRYBOWSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCC3(CCCC4C=CCCC43)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Teucrium  Teucrium pernyi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane diterpenoids

Molecular Properties

Total atom number54
Heavy atom number28
Bond count31
Number of carbons21
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.05
Alogp1.55
Alogp22.4
Apol 59.9106
Bpol 36.0874
EccentricConnectivityIndexDescriptor 505
FmfDescriptor 0.6786
Fsp3 0.619
FragmentComplexityDescriptor 2493.07
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1705
Xlogp 1.311
ZagrebIndex 158
TopoPSA 106.2