Q105234308

[object Object]
Name(1r,2r,9r,10s)-9-hydroxy-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.0²,⁶]tetradec-5-ene-4,13-dione
WikidataQ105234308
Mol. formulaC15H20O5
CAS registry number-
Mol. weight280.3169

Representations

Temporary LOTUS idLTS0214478
Name(1r,2r,9r,10s)-9-hydroxy-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.0²,⁶]tetradec-5-ene-4,13-dione
Canonical SMILESCC1=C2CC[C@@](C)(O)[C@@H]3CCC(=O)O[C@@]3(C)[C@@H]2OC1=O
2D SMILESCC1=C2CCC(C)(O)C3CCC(=O)OC3(C)C2OC1=O
IUPAC name(1R,2R,9R,10S)-9-hydroxy-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.0²,⁶]tetradec-5-ene-4,13-dione
InChIInChI=1S/C15H20O5/c1-8-9-6-7-14(2,18)10-4-5-11(16)20-15(10,3)12(9)19-13(8)17/h10,12,18H,4-7H2,1-3H3/t10-,12+,14+,15+/m0/s1
InChIKeyRDLLMKZWCBKKMZ-QMGNLALYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C2CCCC3CCCOC3C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ambrosia  Ambrosia psilostachya Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ambrosia  Ambrosia cumanensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number40
Heavy atom number20
Bond count22
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.41
Alogp1.47
Alogp22.17
Apol 43.7459
Bpol 27.6121
EccentricConnectivityIndexDescriptor 246
FmfDescriptor 0.7
Fsp3 0.7333
FragmentComplexityDescriptor 1384.05
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber659
Xlogp 0.861
ZagrebIndex 116
TopoPSA 72.83