(6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid

C22H24F3NO5 — CID 24795815

IUPAC(6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[3H]C([3H])([3H])Oc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(CCC)CC2
InChIInChI=1S/C20H23NO3.C2HF3O2/c1-3-7-21-8-6-13-9-14(24-2)11-15-18(13)16(21)10-12-4-5-17(22)20(23)19(12)15;3-2(4,5)1(6)7/h4-5,9,11,16,22-23H,3,6-8,10H2,1-2H3;(H,6,7)/t16-;/m1./s1/i2T3;
InChIKeyCCEBJGCPSPTLRX-VEJMJXNZSA-N
MW445.45 g/mol
LogP4.27
Rot. Bonds4

About (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid

(6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid (PubChem CID 24795815) has the molecular formula C22H24F3NO5 and a molecular weight of 445.45 g/mol. Its IUPAC name is (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid
PubChem CID24795815
Molecular FormulaC22H24F3NO5
Molecular Weight445.45 g/mol
Exact Mass445.19
IUPAC Name(6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[3H]C([3H])([3H])Oc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(CCC)CC2
InChIInChI=1S/C20H23NO3.C2HF3O2/c1-3-7-21-8-6-13-9-14(24-2)11-15-18(13)16(21)10-12-4-5-17(22)20(23)19(12)15;3-2(4,5)1(6)7/h4-5,9,11,16,22-23H,3,6-8,10H2,1-2H3;(H,6,7)/t16-;/m1./s1/i2T3;
InChIKeyCCEBJGCPSPTLRX-VEJMJXNZSA-N
XLogP4.27
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 75967295
(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane
CID 160830593
(6aR)-2,10-dimethoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 15748186
[(6aR)-6-ethyl-2-(2-fluoroethoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate
CID 87408123
(6aR)-10-methyl-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 10613676
[6-ethyl-2-(2-fluoropropoxy)-11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] trifluoromethanesulfonate
CID 140613298
(6aR)-10,11-bis(phenylmethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
CID 24795220
6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol
CID 70480088
6-(2-chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 13059526
2-propyl-2,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5,7,9(16),10,13-pentaene-7,8-diol;hydrobromide
CID 70550911
(6aR)-2-methoxy-6-methyl-10-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 46180259
(2-fluoro-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 2-methylpropanoate
CID 11508904

Frequently Asked Questions

What is the IUPAC name of (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid (CID 24795815) is (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[3H]C([3H])([3H])Oc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(CCC)CC2.
What is the InChIKey of (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid?
The InChIKey is CCEBJGCPSPTLRX-VEJMJXNZSA-N. The full InChI is InChI=1S/C20H23NO3.C2HF3O2/c1-3-7-21-8-6-13-9-14(24-2)11-15-18(13)16(21)10-12-4-5-17(22)20(23)19(12)15;3-2(4,5)1(6)7/h4-5,9,11,16,22-23H,3,6-8,10H2,1-2H3;(H,6,7)/t16-;/m1./s1/i2T3;.
What are the key properties of (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid?
(6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid has a molecular weight of 445.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6-propyl-2-(tritritiomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24795815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).