(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate

C27H30Cl2F3NO4S — CID 88546703

IUPAC(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H30Cl2NO.CHF3O3S/c1-5-13-26(4)15-22(19-7-6-8-21(28)14-19)24(18-9-11-20(27)12-10-18)29-23(17(2)3)16-30-25(26)29;2-1(3,4)8(5,6)7/h5-12,14,17,22-24H,1,13,15-16H2,2-4H3;(H,5,6,7)/q+1;/p-1/t22-,23-,24-,26+;/m1./s1
InChIKeyMZMDRUSHBFETCP-VIYXYTSSSA-M
MW592.51 g/mol
LogP7.32
Rot. Bonds5

About (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate

(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate (PubChem CID 88546703) has the molecular formula C27H30Cl2F3NO4S and a molecular weight of 592.51 g/mol. Its IUPAC name is (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate
PubChem CID88546703
Molecular FormulaC27H30Cl2F3NO4S
Molecular Weight592.51 g/mol
Exact Mass591.12
IUPAC Name(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H30Cl2NO.CHF3O3S/c1-5-13-26(4)15-22(19-7-6-8-21(28)14-19)24(18-9-11-20(27)12-10-18)29-23(17(2)3)16-30-25(26)29;2-1(3,4)8(5,6)7/h5-12,14,17,22-24H,1,13,15-16H2,2-4H3;(H,5,6,7)/q+1;/p-1/t22-,23-,24-,26+;/m1./s1
InChIKeyMZMDRUSHBFETCP-VIYXYTSSSA-M
XLogP7.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.51
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
The IUPAC name of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate (CID 88546703) is (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate.
What is the SMILES notation for (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
The canonical SMILES for (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
The InChIKey is MZMDRUSHBFETCP-VIYXYTSSSA-M. The full InChI is InChI=1S/C26H30Cl2NO.CHF3O3S/c1-5-13-26(4)15-22(19-7-6-8-21(28)14-19)24(18-9-11-20(27)12-10-18)29-23(17(2)3)16-30-25(26)29;2-1(3,4)8(5,6)7/h5-12,14,17,22-24H,1,13,15-16H2,2-4H3;(H,5,6,7)/q+1;/p-1/t22-,23-,24-,26+;/m1./s1.
What are the key properties of (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
(3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate has a molecular weight of 592.51 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate is sourced from PubChem (CID 88546703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).