(3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate

C27H33Cl2FNO4S+ — CID 159019100

IUPAC(3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate
SMILESC=CC[C@@]1(C)C[C@H](c2cc(F)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.COS(C)(=O)=O
InChIInChI=1S/C25H27Cl2FNO.C2H6O3S/c1-4-10-25(3)14-22(17-11-19(27)13-20(28)12-17)23(16-6-8-18(26)9-7-16)29-21(5-2)15-30-24(25)29;1-5-6(2,3)4/h4,6-9,11-13,21-23H,1,5,10,14-15H2,2-3H3;1-2H3/q+1;/t21-,22+,23+,25-;/m0./s1
InChIKeyJTLRKIZILMTKRV-JCLDFIJJSA-N
MW557.54 g/mol
LogP6.76
Rot. Bonds6

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

(3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate (PubChem CID 159019100) has the molecular formula C27H33Cl2FNO4S+ and a molecular weight of 557.54 g/mol. Its IUPAC name is (3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate.

Molecular Properties

Compound Name(3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate
PubChem CID159019100
Molecular FormulaC27H33Cl2FNO4S+
Molecular Weight557.54 g/mol
Exact Mass556.15
IUPAC Name(3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate
SMILESC=CC[C@@]1(C)C[C@H](c2cc(F)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.COS(C)(=O)=O
InChIInChI=1S/C25H27Cl2FNO.C2H6O3S/c1-4-10-25(3)14-22(17-11-19(27)13-20(28)12-17)23(16-6-8-18(26)9-7-16)29-21(5-2)15-30-24(25)29;1-5-6(2,3)4/h4,6-9,11-13,21-23H,1,5,10,14-15H2,2-3H3;1-2H3/q+1;/t21-,22+,23+,25-;/m0./s1
InChIKeyJTLRKIZILMTKRV-JCLDFIJJSA-N
XLogP6.76
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 56.76
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_1', 'substructure': 'N/A'}

Analyze (3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate?
The IUPAC name of (3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate (CID 159019100) is (3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate.
What is the SMILES notation for (3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate?
The canonical SMILES for (3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate is C=CC[C@@]1(C)C[C@H](c2cc(F)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.COS(C)(=O)=O.
What is the InChIKey of (3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate?
The InChIKey is JTLRKIZILMTKRV-JCLDFIJJSA-N. The full InChI is InChI=1S/C25H27Cl2FNO.C2H6O3S/c1-4-10-25(3)14-22(17-11-19(27)13-20(28)12-17)23(16-6-8-18(26)9-7-16)29-21(5-2)15-30-24(25)29;1-5-6(2,3)4/h4,6-9,11-13,21-23H,1,5,10,14-15H2,2-3H3;1-2H3/q+1;/t21-,22+,23+,25-;/m0./s1.
What are the key properties of (3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate?
(3S,5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate has a molecular weight of 557.54 g/mol, XLogP of 6.76, 6 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-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium;methyl methanesulfonate is sourced from PubChem (CID 159019100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).