Q104990805

[object Object]
Name(1s,4s,6s,8s,10s,14s)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradec-2-en-12-one
WikidataQ104990805
Mol. formulaC13H14O5
CAS registry number-
Mol. weight250.2478

Representations

Temporary LOTUS idLTS0221017
Name(1s,4s,6s,8s,10s,14s)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradec-2-en-12-one
Canonical SMILESCC=C1C(=O)O[C@]23C=C[C@@H]4C[C@@H](O)O[C@H](O[C@@H]12)[C@@H]43
2D SMILESCC=C1C(=O)OC23C=CC4CC(O)OC(OC12)C43
IUPAC name(1S,4S,6S,8S,10S,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradec-2-en-12-one
InChIInChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/t6-,8+,9-,10+,12-,13+/m1/s1
InChIKeyDWWKELQVGKIHDR-FRNIAZDDSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2C=CC34OCCC4OC1C23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Plumeria  Plumeria rubra Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsMonoterpenoids|Iridoids monoterpenoids|

Molecular Properties

Total atom number32
Heavy atom number18
Bond count21
Number of carbons13
Minimal number of rings4
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1.08
Alogp0.55
Alogp20.3
Apol 36.2251
Bpol 22.0109
EccentricConnectivityIndexDescriptor 249
FmfDescriptor 0.7778
Fsp3 0.6154
FragmentComplexityDescriptor 919.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber506
Xlogp 0.44
ZagrebIndex 110
TopoPSA 64.99