Q105283198

[object Object]
Name4-hydroxy-3-isopropyl-7,7-dimethyl-6-oxo-6ah,8h,9h,10h-benzo[c]isochromene-1,10a-dicarbaldehyde
WikidataQ105283198
Mol. formulaC20H24O5
CAS registry number-
Mol. weight344.4023

Representations

Temporary LOTUS idLTS0200859
Name4-hydroxy-3-isopropyl-7,7-dimethyl-6-oxo-6ah,8h,9h,10h-benzo[c]isochromene-1,10a-dicarbaldehyde
Canonical SMILESCC(C)c1cc(C=O)c2c(c1O)OC(=O)C1C(C)(C)CCCC21C=O
2D SMILESCC(C)c1cc(C=O)c2c(c1O)OC(=O)C1C(C)(C)CCCC21C=O
IUPAC name4-hydroxy-7,7-dimethyl-6-oxo-3-(propan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,10a-dicarbaldehyde
InChIInChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3
InChIKeyVBEKTSBYXBBXEO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C3CCCCC3C1

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Lamiaceae  Perovskia  Perovskia atriplicifolia 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia officinalis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia officinalis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsSecoabietane diterpenoids

Molecular Properties

Total atom number49
Heavy atom number25
Bond count27
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.01
Alogp3.69
Alogp213.65
Apol 55.213
Bpol 31.027
EccentricConnectivityIndexDescriptor 364
FmfDescriptor 0.56
Fsp3 0.55
FragmentComplexityDescriptor 2001.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1220
Xlogp 4.19
ZagrebIndex 140
TopoPSA 80.67