Q105160463

[object Object]
Name(3as,5as,7s,9ar,9br)-9a-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-hexahydro-3ah-naphtho[1,2-b]furan-7-yl acetate
WikidataQ105160463
Mol. formulaC17H22O5
CAS registry number-
Mol. weight306.3542

Representations

Temporary LOTUS idLTS0235710
Name(3as,5as,7s,9ar,9br)-9a-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-hexahydro-3ah-naphtho[1,2-b]furan-7-yl acetate
Canonical SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C[C@@H](OC(C)=O)CC(=C)[C@]21O
2D SMILESC=C1C(=O)OC2C1CCC1(C)CC(OC(C)=O)CC(=C)C21O
IUPAC name(3aS,5aS,7S,9aR,9bR)-9a-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-dodecahydronaphtho[1,2-b]furan-7-yl acetate
InChIInChI=1S/C17H22O5/c1-9-7-12(21-11(3)18)8-16(4)6-5-13-10(2)15(19)22-14(13)17(9,16)20/h12-14,20H,1-2,5-8H2,3-4H3/t12-,13-,14+,16-,17-/m0/s1
InChIKeyMAPRECFBTQVPIX-QZLJAVCYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC3CCCCC3C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Sphaeranthus  Sphaeranthus suaveolens Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsEudesmane sesquiterpenoids

Molecular Properties

Total atom number44
Heavy atom number22
Bond count24
Number of carbons17
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.28
Alogp1.83
Alogp23.35
Apol 48.5994
Bpol 29.7986
EccentricConnectivityIndexDescriptor 347
FmfDescriptor 0.5909
Fsp3 0.6471
FragmentComplexityDescriptor 1654.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber927
Xlogp 0.967
ZagrebIndex 126
TopoPSA 72.83