(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate

C24H30F3NO6 — CID 68806057

IUPAC(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate
SMILESCO[C@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3(C)CC2CC2)[C@H]1O5.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H29NO4.C2HF3O2/c1-23(12-13-3-4-13)10-9-21-18-14-5-6-15(24)19(18)27-20(21)16(26-2)7-8-22(21,25)17(23)11-14;3-2(4,5)1(6)7/h5-6,13,16-17,20,25H,3-4,7-12H2,1-2H3;(H,6,7)/t16-,17+,20-,21-,22?,23?;/m0./s1
InChIKeyNGKYJVGNIJDFEO-QVRKYMQXSA-N
MW485.50 g/mol
LogP1.41
Rot. Bonds3

About (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate

(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate (PubChem CID 68806057) has the molecular formula C24H30F3NO6 and a molecular weight of 485.50 g/mol. Its IUPAC name is (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate
PubChem CID68806057
Molecular FormulaC24H30F3NO6
Molecular Weight485.50 g/mol
Exact Mass485.20
IUPAC Name(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate
SMILESCO[C@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3(C)CC2CC2)[C@H]1O5.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H29NO4.C2HF3O2/c1-23(12-13-3-4-13)10-9-21-18-14-5-6-15(24)19(18)27-20(21)16(26-2)7-8-22(21,25)17(23)11-14;3-2(4,5)1(6)7/h5-6,13,16-17,20,25H,3-4,7-12H2,1-2H3;(H,6,7)/t16-,17+,20-,21-,22?,23?;/m0./s1
InChIKeyNGKYJVGNIJDFEO-QVRKYMQXSA-N
XLogP1.41
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate with MolForge

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Related Compounds

(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58380494
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol bromide
CID 162339441
(3R,4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-5-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol;2,2,2-trifluoroacetate
CID 68957811
3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 53395210
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,7-dione
CID 169443698
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,6,6,9-tetrahydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 59509301
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol bromide
CID 162317725
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 25123782
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,6,6,9-tetrahydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 157236258
(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 68958135
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169427273
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7S,7aS,12bS)-3-(cyclopropylmethyl)-3,7-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;bis((4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol);(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol;tris(sulfur trioxide);pentabromide
CID 157436489

Frequently Asked Questions

What is the IUPAC name of (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate?
The IUPAC name of (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate (CID 68806057) is (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate.
What is the SMILES notation for (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate?
The canonical SMILES for (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate is CO[C@H]1CCC2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3(C)CC2CC2)[C@H]1O5.O=C([O-])C(F)(F)F.
What is the InChIKey of (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate?
The InChIKey is NGKYJVGNIJDFEO-QVRKYMQXSA-N. The full InChI is InChI=1S/C22H29NO4.C2HF3O2/c1-23(12-13-3-4-13)10-9-21-18-14-5-6-15(24)19(18)27-20(21)16(26-2)7-8-22(21,25)17(23)11-14;3-2(4,5)1(6)7/h5-6,13,16-17,20,25H,3-4,7-12H2,1-2H3;(H,6,7)/t16-,17+,20-,21-,22?,23?;/m0./s1.
What are the key properties of (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate?
(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate has a molecular weight of 485.50 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;2,2,2-trifluoroacetate is sourced from PubChem (CID 68806057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).