(5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

C28H36NO+ — CID 122595876

IUPAC(5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-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(C)c2)[C@@H](c2ccc(C)cc2)[N+]2=C1OCC2C(C)C
InChIInChI=1S/C28H36NO/c1-7-15-28(6)17-24(23-10-8-9-21(5)16-23)26(22-13-11-20(4)12-14-22)29-25(19(2)3)18-30-27(28)29/h7-14,16,19,24-26H,1,15,17-18H2,2-6H3/q+1/t24-,25?,26-,28+/m1/s1
InChIKeyUAJVEQMTZXJOCU-WQFHROSPSA-N
MW402.60 g/mol
LogP6.58
Rot. Bonds5

About (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

(5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 122595876) has the molecular formula C28H36NO+ and a molecular weight of 402.60 g/mol. Its IUPAC name is (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

Compound Name(5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
PubChem CID122595876
Molecular FormulaC28H36NO+
Molecular Weight402.60 g/mol
Exact Mass402.28
IUPAC Name(5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-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(C)c2)[C@@H](c2ccc(C)cc2)[N+]2=C1OCC2C(C)C
InChIInChI=1S/C28H36NO/c1-7-15-28(6)17-24(23-10-8-9-21(5)16-23)26(22-13-11-20(4)12-14-22)29-25(19(2)3)18-30-27(28)29/h7-14,16,19,24-26H,1,15,17-18H2,2-6H3/q+1/t24-,25?,26-,28+/m1/s1
InChIKeyUAJVEQMTZXJOCU-WQFHROSPSA-N
XLogP6.58
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 56.58
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 (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The IUPAC name of (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 122595876) is (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-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 (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The canonical SMILES for (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-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(C)c2)[C@@H](c2ccc(C)cc2)[N+]2=C1OCC2C(C)C.
What is the InChIKey of (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The InChIKey is UAJVEQMTZXJOCU-WQFHROSPSA-N. The full InChI is InChI=1S/C28H36NO/c1-7-15-28(6)17-24(23-10-8-9-21(5)16-23)26(22-13-11-20(4)12-14-22)29-25(19(2)3)18-30-27(28)29/h7-14,16,19,24-26H,1,15,17-18H2,2-6H3/q+1/t24-,25?,26-,28+/m1/s1.
What are the key properties of (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
(5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 402.60 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8S)-8-methyl-6-(3-methylphenyl)-5-(4-methylphenyl)-3-propan-2-yl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 122595876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).