Q105252553

[object Object]
Name(3ar,4as,8r,8ar,9ar)-8-hydroxy-5,8a-dimethyl-3-methylidene-3ah,4h,4ah,7h,8h,9h,9ah-naphtho[2,3-b]furan-2-one
WikidataQ105252553
Mol. formulaC15H20O3
CAS registry number-
Mol. weight248.3181

Representations

Temporary LOTUS idLTS0129533
Name(3ar,4as,8r,8ar,9ar)-8-hydroxy-5,8a-dimethyl-3-methylidene-3ah,4h,4ah,7h,8h,9h,9ah-naphtho[2,3-b]furan-2-one
Canonical SMILESC=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(C)=CC[C@H]3O
2D SMILESC=C1C(=O)OC2CC3(C)C(O)CC=C(C)C3CC12
IUPAC name(3aR,4aS,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
InChIInChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12-,13-,15-/m1/s1
InChIKeySGRJYGRCAPBLSW-WPLOAARJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CC3C=CCCC3CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Cyathocline  Cyathocline purpurea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsEudesmane sesquiterpenoids

Molecular Properties

Total atom number38
Heavy atom number18
Bond count20
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.98
Alogp2.21
Alogp24.88
Apol 42.1419
Bpol 24.7381
EccentricConnectivityIndexDescriptor 227
FmfDescriptor 0.7222
Fsp3 0.6667
FragmentComplexityDescriptor 1294.03
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber520
Xlogp 1.551
ZagrebIndex 104
TopoPSA 46.53