Q105242856

[object Object]
Name(4s,4as,6s,7s,7ar)-6,7-dihydroxy-4,7-dimethyl-hexahydrocyclopenta[c]pyran-3-one
WikidataQ105242856
Mol. formulaC10H16O4
CAS registry number-
Mol. weight200.232

Representations

Temporary LOTUS idLTS0091812
Name(4s,4as,6s,7s,7ar)-6,7-dihydroxy-4,7-dimethyl-hexahydrocyclopenta[c]pyran-3-one
Canonical SMILESC[C@@H]1C(=O)OC[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O
2D SMILESCC1C(=O)OCC2C1CC(O)C2(C)O
IUPAC name(4S,4aS,6S,7S,7aR)-6,7-dihydroxy-4,7-dimethyl-octahydrocyclopenta[c]pyran-3-one
InChIInChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6+,7-,8-,10-/m0/s1
InChIKeyRPOWAISXPHIEJS-QOSZEMKLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Caprifoliaceae  Patrinia  Patrinia scabra Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsIridoids monoterpenoids

Molecular Properties

Total atom number30
Heavy atom number14
Bond count15
Number of carbons10
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.48
Alogp-0.14
Alogp20.02
Apol 31.4767
Bpol 20.3653
EccentricConnectivityIndexDescriptor 138
FmfDescriptor 0.6429
Fsp3 0.9
FragmentComplexityDescriptor 779.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber261
Xlogp 0.268
ZagrebIndex 78
TopoPSA 66.76