(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

C26H34F3NO7 — CID 68957811

IUPAC(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
SMILESCCCOC1C[C@@H](O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CC[N@+](C)(CC2CC2)[C@H](C4)C13O.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H33NO5.C2HF3O2/c1-3-10-29-19-12-17(27)22-23-8-9-25(2,13-14-4-5-14)18(24(19,23)28)11-15-6-7-16(26)21(30-22)20(15)23;3-2(4,5)1(6)7/h6-7,14,17-19,22,27-28H,3-5,8-13H2,1-2H3;(H,6,7)/t17-,18-,19?,22+,23+,24?,25-;/m1./s1
InChIKeyPJODMXPOTYSCDT-XHVZRYEASA-N
MW529.55 g/mol
LogP1.17
Rot. Bonds5

About (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

(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 (PubChem CID 68957811) has the molecular formula C26H34F3NO7 and a molecular weight of 529.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68957811
Molecular FormulaC26H34F3NO7
Molecular Weight529.55 g/mol
Exact Mass529.23
IUPAC Name(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
SMILESCCCOC1C[C@@H](O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CC[N@+](C)(CC2CC2)[C@H](C4)C13O.O=C([O-])C(F)(F)F
InChIInChI=1S/C24H33NO5.C2HF3O2/c1-3-10-29-19-12-17(27)22-23-8-9-25(2,13-14-4-5-14)18(24(19,23)28)11-15-6-7-16(26)21(30-22)20(15)23;3-2(4,5)1(6)7/h6-7,14,17-19,22,27-28H,3-5,8-13H2,1-2H3;(H,6,7)/t17-,18-,19?,22+,23+,24?,25-;/m1./s1
InChIKeyPJODMXPOTYSCDT-XHVZRYEASA-N
XLogP1.17
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,5,6,9-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169427260
(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380420
(4R,4aS,7S,7aR)-3-(cyclopropylmethyl)-3-oxido-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 25172099
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
(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
(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,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,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 165429855

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOC1C[C@@H](O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CC[N@+](C)(CC2CC2)[C@H](C4)C13O.O=C([O-])C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is PJODMXPOTYSCDT-XHVZRYEASA-N. The full InChI is InChI=1S/C24H33NO5.C2HF3O2/c1-3-10-29-19-12-17(27)22-23-8-9-25(2,13-14-4-5-14)18(24(19,23)28)11-15-6-7-16(26)21(30-22)20(15)23;3-2(4,5)1(6)7/h6-7,14,17-19,22,27-28H,3-5,8-13H2,1-2H3;(H,6,7)/t17-,18-,19?,22+,23+,24?,25-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 529.55 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68957811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).