(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

C26H29Cl2FNO+ — CID 140744135

IUPAC(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
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)c(F)c2)[NH+]2C1OC[C@@H]2C1CC1
InChIInChI=1S/C26H28Cl2FNO/c1-3-11-26(2)14-20(17-5-4-6-19(27)12-17)24(18-9-10-21(28)22(29)13-18)30-23(16-7-8-16)15-31-25(26)30/h3-6,9-10,12-13,16,20,23-25H,1,7-8,11,14-15H2,2H3/p+1/t20-,23-,24-,25?,26+/m1/s1
InChIKeyVSMFRCAUPHEDBQ-SOMINVNGSA-O
MW461.43 g/mol
LogP5.96
Rot. Bonds5

About (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

(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 (PubChem CID 140744135) has the molecular formula C26H29Cl2FNO+ and a molecular weight of 461.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140744135
Molecular FormulaC26H29Cl2FNO+
Molecular Weight461.43 g/mol
Exact Mass460.16
IUPAC Name(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
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)c(F)c2)[NH+]2C1OC[C@@H]2C1CC1
InChIInChI=1S/C26H28Cl2FNO/c1-3-11-26(2)14-20(17-5-4-6-19(27)12-17)24(18-9-10-21(28)22(29)13-18)30-23(16-7-8-16)15-31-25(26)30/h3-6,9-10,12-13,16,20,23-25H,1,7-8,11,14-15H2,2H3/p+1/t20-,23-,24-,25?,26+/m1/s1
InChIKeyVSMFRCAUPHEDBQ-SOMINVNGSA-O
XLogP5.96
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)c(F)c2)[NH+]2C1OC[C@@H]2C1CC1.
What is the InChIKey of (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?
The InChIKey is VSMFRCAUPHEDBQ-SOMINVNGSA-O. The full InChI is InChI=1S/C26H28Cl2FNO/c1-3-11-26(2)14-20(17-5-4-6-19(27)12-17)24(18-9-10-21(28)22(29)13-18)30-23(16-7-8-16)15-31-25(26)30/h3-6,9-10,12-13,16,20,23-25H,1,7-8,11,14-15H2,2H3/p+1/t20-,23-,24-,25?,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.43 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140744135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).