Q105309064

[object Object]
Name(1r,3s,4s,6s,8r,11r)-3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.0¹,⁶]dodec-9-en-11-ol
WikidataQ105309064
Mol. formulaC15H21Br2ClO2
CAS registry number-
Mol. weight428.5866

Representations

Temporary LOTUS idLTS0201169
Name(1r,3s,4s,6s,8r,11r)-3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.0¹,⁶]dodec-9-en-11-ol
Canonical SMILESCC1(C)[C@]2(Br)C=C[C@@](C)(O)[C@]13C[C@H](Br)[C@@](C)(Cl)C[C@@H]3O2
2D SMILESCC1(Cl)CC2OC3(Br)C=CC(C)(O)C2(CC1Br)C3(C)C
IUPAC name(1R,3S,4S,6S,8R,11R)-3,8-dibromo-4-chloro-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.0¹,⁶]dodec-9-en-11-ol
InChIInChI=1S/C15H21Br2ClO2/c1-11(2)14-7-9(16)12(3,18)8-10(14)20-15(11,17)6-5-13(14,4)19/h5-6,9-10,19H,7-8H2,1-4H3/t9-,10-,12-,13+,14-,15-/m0/s1
InChIKeyWNGMEQXERFPHIP-OCFHUKCCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2C=CCC3(CCCCC13)C2

Organism taxonomy


DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia nipponica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia  Laurencia caduciramulosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumGenusLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Rhodophyta  Laurencia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsChamigrane sesquiterpenoids

Molecular Properties

Total atom number41
Heavy atom number20
Bond count22
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.44
Alogp3.39
Alogp211.48
Apol 50.2867
Bpol 27.8733
EccentricConnectivityIndexDescriptor 221
FmfDescriptor 0.6
Fsp3 0.8667
FragmentComplexityDescriptor 1469.05
PetitjeanNumber 0.3333
LipinskiRuleOf5Failures 0
WienerPathNumber618
Xlogp 4.047
ZagrebIndex 126
TopoPSA 29.46