(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate

C38H44F3NO6S — CID 87581718

IUPAC(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate
SMILESC[N+]1(CC2CC2)CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2CCCC3(OCCCc2ccccc2)[C@H]1C5.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C37H44NO3.CHF3O3S/c1-38(25-28-16-17-28)22-21-36-33-15-8-20-37(36,40-23-9-14-27-10-4-2-5-11-27)32(38)24-30-18-19-31(35(41-33)34(30)36)39-26-29-12-6-3-7-13-29;2-1(3,4)8(5,6)7/h2-7,10-13,18-19,28,32-33H,8-9,14-17,20-26H2,1H3;(H,5,6,7)/q+1;/p-1/t32-,33+,36-,37?,38?;/m1./s1
InChIKeyBEGNTTZNBOOVIS-FKBLDINNSA-M
MW699.83 g/mol
LogP7.07
Rot. Bonds10

About (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate

(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate (PubChem CID 87581718) has the molecular formula C38H44F3NO6S and a molecular weight of 699.83 g/mol. Its IUPAC name is (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate
PubChem CID87581718
Molecular FormulaC38H44F3NO6S
Molecular Weight699.83 g/mol
Exact Mass699.28
IUPAC Name(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate
SMILESC[N+]1(CC2CC2)CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2CCCC3(OCCCc2ccccc2)[C@H]1C5.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C37H44NO3.CHF3O3S/c1-38(25-28-16-17-28)22-21-36-33-15-8-20-37(36,40-23-9-14-27-10-4-2-5-11-27)32(38)24-30-18-19-31(35(41-33)34(30)36)39-26-29-12-6-3-7-13-29;2-1(3,4)8(5,6)7/h2-7,10-13,18-19,28,32-33H,8-9,14-17,20-26H2,1H3;(H,5,6,7)/q+1;/p-1/t32-,33+,36-,37?,38?;/m1./s1
InChIKeyBEGNTTZNBOOVIS-FKBLDINNSA-M
XLogP7.07
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate?
The IUPAC name of (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate (CID 87581718) is (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate?
The canonical SMILES for (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate is C[N+]1(CC2CC2)CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2CCCC3(OCCCc2ccccc2)[C@H]1C5.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate?
The InChIKey is BEGNTTZNBOOVIS-FKBLDINNSA-M. The full InChI is InChI=1S/C37H44NO3.CHF3O3S/c1-38(25-28-16-17-28)22-21-36-33-15-8-20-37(36,40-23-9-14-27-10-4-2-5-11-27)32(38)24-30-18-19-31(35(41-33)34(30)36)39-26-29-12-6-3-7-13-29;2-1(3,4)8(5,6)7/h2-7,10-13,18-19,28,32-33H,8-9,14-17,20-26H2,1H3;(H,5,6,7)/q+1;/p-1/t32-,33+,36-,37?,38?;/m1./s1.
What are the key properties of (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate?
(4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate has a molecular weight of 699.83 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-9-phenylmethoxy-4a-(3-phenylpropoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87581718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).