Q104251574

[object Object]
Name(2r)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol
WikidataQ104251574
Mol. formulaC29H50O2
CAS registry number-
Mol. weight430.7072

Representations

Temporary LOTUS idLTS0118303
Name(2r)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol
Canonical SMILESCc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
2D SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
IUPAC name(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol
InChIInChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21?,22?,29-/m1/s1
InChIKeyGVJHHUAWPYXKBD-UQIPPQJZSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CCC1

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Chlorophyta  Chlorellaceae  Chlorella  Chlorella pyrenoidosa 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Silybum  Silybum marianum Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Solanaceae  Capsicum  Capsicum annuum 
Ref:

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Asteraceae  Jacobaea  Jacobaea alpina 
Ref:

Chemical ontology


PathwaySuperclassClass
TerpenoidsMeroterpenoidsPrenyl quinone meroterpenoids

Molecular Properties

Total atom number81
Heavy atom number31
Bond count32
Number of carbons29
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp10.42
Alogp2108.48
Apol 85.9836
Bpol 56.5763
EccentricConnectivityIndexDescriptor 945
FmfDescriptor 0.3226
Fsp3 0.7931
FragmentComplexityDescriptor 5794.02
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber3414
Xlogp 11.431
ZagrebIndex 154
TopoPSA 29.46