Q105157701

[object Object]
Name(6ar,7r,8s,10as)-7,8-dimethyl-7-{2-[(3r)-5-oxooxolan-3-yl]ethyl}-1h,5h,6h,6ah,8h,10h-naphtho[4,4a-c]furan-3,9-dione
WikidataQ105157701
Mol. formulaC20H26O5
CAS registry number-
Mol. weight346.4182

Representations

Temporary LOTUS idLTS0172280
Name(6ar,7r,8s,10as)-7,8-dimethyl-7-{2-[(3r)-5-oxooxolan-3-yl]ethyl}-1h,5h,6h,6ah,8h,10h-naphtho[4,4a-c]furan-3,9-dione
Canonical SMILESC[C@@H]1C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC[C@H]1COC(=O)C1
2D SMILESCC1C(=O)CC23COC(=O)C2=CCCC3C1(C)CCC1COC(=O)C1
IUPAC name(6aR,7R,8S,10aS)-7,8-dimethyl-7-{2-[(3R)-5-oxooxolan-3-yl]ethyl}-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-3,9-dione
InChIInChI=1S/C20H26O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,16H,3,5-11H2,1-2H3/t12-,13-,16-,19+,20-/m1/s1
InChIKeyLUYUZBFGBTZZHC-JOXYBWGKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2=CCCC3C(CCCC23C1)CCC4COCC4

Organism taxonomy


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

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

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

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

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

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

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane diterpenoids

Molecular Properties

Total atom number51
Heavy atom number25
Bond count28
Number of carbons20
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.01
Alogp2.21
Alogp24.88
Apol 56.5466
Bpol 35.1294
EccentricConnectivityIndexDescriptor 471
FmfDescriptor 0.8
Fsp3 0.75
FragmentComplexityDescriptor 2316.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1344
Xlogp 2.293
ZagrebIndex 144
TopoPSA 69.67