(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid

C21H21F6NO7 — CID 42623077

IUPAC(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CCC(F)(F)F)[C@H]1O5
InChIInChI=1S/C19H20F3NO5.C2HF3O2/c20-19(21,22)6-8-23(27)7-5-17-14-10-1-2-11(24)15(14)28-16(17)12(25)3-4-18(17,26)13(23)9-10;3-2(4,5)1(6)7/h1-2,13,16,24,26H,3-9H2;(H,6,7)/t13-,16+,17+,18-,23?;/m1./s1
InChIKeyCNJBHXMYMQSZIF-WOJRVXDVSA-N
MW513.39 g/mol
LogP2.71
Rot. Bonds2

About (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid (PubChem CID 42623077) has the molecular formula C21H21F6NO7 and a molecular weight of 513.39 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid
PubChem CID42623077
Molecular FormulaC21H21F6NO7
Molecular Weight513.39 g/mol
Exact Mass513.12
IUPAC Name(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CCC(F)(F)F)[C@H]1O5
InChIInChI=1S/C19H20F3NO5.C2HF3O2/c20-19(21,22)6-8-23(27)7-5-17-14-10-1-2-11(24)15(14)28-16(17)12(25)3-4-18(17,26)13(23)9-10;3-2(4,5)1(6)7/h1-2,13,16,24,26H,3-9H2;(H,6,7)/t13-,16+,17+,18-,23?;/m1./s1
InChIKeyCNJBHXMYMQSZIF-WOJRVXDVSA-N
XLogP2.71
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid (CID 42623077) is (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N+]3([O-])CCC(F)(F)F)[C@H]1O5.
What is the InChIKey of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid?
The InChIKey is CNJBHXMYMQSZIF-WOJRVXDVSA-N. The full InChI is InChI=1S/C19H20F3NO5.C2HF3O2/c20-19(21,22)6-8-23(27)7-5-17-14-10-1-2-11(24)15(14)28-16(17)12(25)3-4-18(17,26)13(23)9-10;3-2(4,5)1(6)7/h1-2,13,16,24,26H,3-9H2;(H,6,7)/t13-,16+,17+,18-,23?;/m1./s1.
What are the key properties of (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid?
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 513.39 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-oxido-3-(3,3,3-trifluoropropyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 42623077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).