Q105223355

[object Object]
Name(3s,3as,5s,8as)-3a-hydroxy-3,3',3',8-tetramethyl-2,3,4,8a-tetrahydro-1h-spiro[azulene-5,2'-oxiran]-6-one
WikidataQ105223355
Mol. formulaC15H22O3
CAS registry number-
Mol. weight250.3339

Representations

Temporary LOTUS idLTS0098341
Name(3s,3as,5s,8as)-3a-hydroxy-3,3',3',8-tetramethyl-2,3,4,8a-tetrahydro-1h-spiro[azulene-5,2'-oxiran]-6-one
Canonical SMILESCC1=CC(=O)[C@@]2(C[C@]3(O)[C@@H](C)CC[C@@H]13)OC2(C)C
2D SMILESCC1=CC(=O)C2(CC3(O)C(C)CCC13)OC2(C)C
IUPAC name(3S,3aS,5S,8aS)-3a-hydroxy-3,3',3',8-tetramethyl-2,3,3a,4,6,8a-hexahydro-1H-spiro[azulene-5,2'-oxiran]-6-one
InChIInChI=1S/C15H22O3/c1-9-7-12(16)15(13(3,4)18-15)8-14(17)10(2)5-6-11(9)14/h7,10-11,17H,5-6,8H2,1-4H3/t10-,11-,14-,15+/m0/s1
InChIKeyQKVASKAIMFWWHV-LWWSYDQCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC12CC=CC3CCCC3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Curcuma  Curcuma phaeocaulis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Curcuma  Curcuma heyneana Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Zingiberaceae  Curcuma  Curcuma heyneana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number40
Heavy atom number18
Bond count20
Number of carbons15
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.65
Alogp1.67
Alogp22.8
Apol 43.4754
Bpol 26.9246
EccentricConnectivityIndexDescriptor 199
FmfDescriptor 0.6667
Fsp3 0.8
FragmentComplexityDescriptor 1458.03
PetitjeanNumber 0.3333
LipinskiRuleOf5Failures 0
WienerPathNumber495
Xlogp 1.119
ZagrebIndex 110
TopoPSA 49.83