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

C28H32Cl2F3NO4S — CID 86660745

IUPAC(3S,5S,6R,8S)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-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)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H32Cl2NO.CHF3O3S/c1-6-14-27(5)16-22(19-8-7-9-21(29)15-19)24(18-10-12-20(28)13-11-18)30-23(26(2,3)4)17-31-25(27)30;2-1(3,4)8(5,6)7/h6-13,15,22-24H,1,14,16-17H2,2-5H3;(H,5,6,7)/q+1;/p-1/t22-,23-,24-,27+;/m1./s1
InChIKeyCDKOSHVPUIAPJI-CAXPNAMSSA-M
MW606.53 g/mol
LogP7.71
Rot. Bonds4

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

(3S,5S,6R,8S)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate (PubChem CID 86660745) has the molecular formula C28H32Cl2F3NO4S and a molecular weight of 606.53 g/mol. Its IUPAC name is (3S,5S,6R,8S)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-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)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate
PubChem CID86660745
Molecular FormulaC28H32Cl2F3NO4S
Molecular Weight606.53 g/mol
Exact Mass605.14
IUPAC Name(3S,5S,6R,8S)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-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)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H32Cl2NO.CHF3O3S/c1-6-14-27(5)16-22(19-8-7-9-21(29)15-19)24(18-10-12-20(28)13-11-18)30-23(26(2,3)4)17-31-25(27)30;2-1(3,4)8(5,6)7/h6-13,15,22-24H,1,14,16-17H2,2-5H3;(H,5,6,7)/q+1;/p-1/t22-,23-,24-,27+;/m1./s1
InChIKeyCDKOSHVPUIAPJI-CAXPNAMSSA-M
XLogP7.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 57.71
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)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-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)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate (CID 86660745) is (3S,5S,6R,8S)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-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)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-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)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-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)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3S,5S,6R,8S)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
The InChIKey is CDKOSHVPUIAPJI-CAXPNAMSSA-M. The full InChI is InChI=1S/C27H32Cl2NO.CHF3O3S/c1-6-14-27(5)16-22(19-8-7-9-21(29)15-19)24(18-10-12-20(28)13-11-18)30-23(26(2,3)4)17-31-25(27)30;2-1(3,4)8(5,6)7/h6-13,15,22-24H,1,14,16-17H2,2-5H3;(H,5,6,7)/q+1;/p-1/t22-,23-,24-,27+;/m1./s1.
What are the key properties of (3S,5S,6R,8S)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;trifluoromethanesulfonate?
(3S,5S,6R,8S)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-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 606.53 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8S)-3-tert-butyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-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 86660745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).