(3S,5S,6R,8S)-6-(3-chlorophenyl)-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

C25H28Cl2NO+ — CID 86660741

IUPAC(3S,5S,6R,8S)-6-(3-chlorophenyl)-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
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC
InChIInChI=1S/C25H28Cl2NO/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28-21(5-2)16-29-24(25)28/h4,6-12,14,21-23H,1,5,13,15-16H2,2-3H3/q+1/t21-,22+,23+,25-/m0/s1
InChIKeyAUMFGZVXXDCGNH-KBOSCXGNSA-N
MW429.41 g/mol
LogP7.02
Rot. Bonds5

About (3S,5S,6R,8S)-6-(3-chlorophenyl)-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

(3S,5S,6R,8S)-6-(3-chlorophenyl)-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 (PubChem CID 86660741) has the molecular formula C25H28Cl2NO+ and a molecular weight of 429.41 g/mol. Its IUPAC name is (3S,5S,6R,8S)-6-(3-chlorophenyl)-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.

Molecular Properties

Compound Name(3S,5S,6R,8S)-6-(3-chlorophenyl)-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
PubChem CID86660741
Molecular FormulaC25H28Cl2NO+
Molecular Weight429.41 g/mol
Exact Mass428.15
IUPAC Name(3S,5S,6R,8S)-6-(3-chlorophenyl)-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
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC
InChIInChI=1S/C25H28Cl2NO/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28-21(5-2)16-29-24(25)28/h4,6-12,14,21-23H,1,5,13,15-16H2,2-3H3/q+1/t21-,22+,23+,25-/m0/s1
InChIKeyAUMFGZVXXDCGNH-KBOSCXGNSA-N
XLogP7.02
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 58573810
(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
CID 58573244
(2S,3S,5S,6R,8S)-8-allyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-2,3,5,6,7,8-hexahydrooxazolo[3,2-a]pyridin-4-ium triflate
CID 66552318
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
CID 76834450
(3S,5S,6R,8S)-8-allyl-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-2,3,5,6,7,8-hexahydrooxazolo[3,2-a]pyridin-4-ium trifluoromethanesulfonate
CID 86660740
(3S,5S,6R,8S)-8-Allyl-3-(tert-butyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-8-methyl-2,3,5,6,7,8-hexahydrooxazolo[3,2-a]pyridin-4-ium triflate
CID 86660745
(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 86731828
Oxazolo[3,2-a]pyridinium, 6-(3-chlorophenyl)-5-(4-chlorophenyl)-2,3,5,6,7,8-hexahydro-8-methyl-3-(1-methylethyl)-8-(2-propen-1-yl)-, (3S,5S,6R,8S)-, 1,1,1-trifluoromethanesulfonate (1:1)
CID 88546703
(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-2,3,5,6,7,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine
CID 122598981
5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 123727704
(6R)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-prop-2-enyl-1,4-oxazonane
CID 138641896
(3S,5S,6R,8S)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-3-cyclopropyl-8-methyl-8-prop-2-enyl-3,4,5,6,7,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 140744135

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,8S)-6-(3-chlorophenyl)-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?
The IUPAC name of (3S,5S,6R,8S)-6-(3-chlorophenyl)-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 (CID 86660741) is (3S,5S,6R,8S)-6-(3-chlorophenyl)-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.
What is the SMILES notation for (3S,5S,6R,8S)-6-(3-chlorophenyl)-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?
The canonical SMILES for (3S,5S,6R,8S)-6-(3-chlorophenyl)-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 is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.
What is the InChIKey of (3S,5S,6R,8S)-6-(3-chlorophenyl)-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?
The InChIKey is AUMFGZVXXDCGNH-KBOSCXGNSA-N. The full InChI is InChI=1S/C25H28Cl2NO/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28-21(5-2)16-29-24(25)28/h4,6-12,14,21-23H,1,5,13,15-16H2,2-3H3/q+1/t21-,22+,23+,25-/m0/s1.
What are the key properties of (3S,5S,6R,8S)-6-(3-chlorophenyl)-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?
(3S,5S,6R,8S)-6-(3-chlorophenyl)-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 has a molecular weight of 429.41 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,8S)-6-(3-chlorophenyl)-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 is sourced from PubChem (CID 86660741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).