(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

C27H32Cl2NO+ — CID 58573487

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
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
InChIInChI=1S/C27H32Cl2NO/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/h6-13,15,22-24H,1,14,16-17H2,2-5H3/q+1/t22-,23-,24-,27+/m1/s1
InChIKeyIZNLLJZLRJBFCR-UDFVPUEDSA-N
MW457.47 g/mol
LogP7.66
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

(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 (PubChem CID 58573487) has the molecular formula C27H32Cl2NO+ and a molecular weight of 457.47 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.

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
PubChem CID58573487
Molecular FormulaC27H32Cl2NO+
Molecular Weight457.47 g/mol
Exact Mass456.19
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
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
InChIInChI=1S/C27H32Cl2NO/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/h6-13,15,22-24H,1,14,16-17H2,2-5H3/q+1/t22-,23-,24-,27+/m1/s1
InChIKeyIZNLLJZLRJBFCR-UDFVPUEDSA-N
XLogP7.66
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 57.66
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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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?
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 (CID 58573487) 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.
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?
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 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.
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?
The InChIKey is IZNLLJZLRJBFCR-UDFVPUEDSA-N. The full InChI is InChI=1S/C27H32Cl2NO/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/h6-13,15,22-24H,1,14,16-17H2,2-5H3/q+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?
(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 has a molecular weight of 457.47 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 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 is sourced from PubChem (CID 58573487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).