3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine

C13H17NO2 — CID 10656503

IUPAC3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine
SMILESC=C[C@@H]1COC(C)(C)O[C@@H]1c1cccnc1
InChIInChI=1S/C13H17NO2/c1-4-10-9-15-13(2,3)16-12(10)11-6-5-7-14-8-11/h4-8,10,12H,1,9H2,2-3H3/t10-,12+/m1/s1
InChIKeyPSMWIYZDYSEGBI-PWSUYJOCSA-N
MW219.28 g/mol
LogP2.71
Rot. Bonds2

About 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine

3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine (PubChem CID 10656503) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine.

Molecular Properties

Compound Name3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine
PubChem CID10656503
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine
SMILESC=C[C@@H]1COC(C)(C)O[C@@H]1c1cccnc1
InChIInChI=1S/C13H17NO2/c1-4-10-9-15-13(2,3)16-12(10)11-6-5-7-14-8-11/h4-8,10,12H,1,9H2,2-3H3/t10-,12+/m1/s1
InChIKeyPSMWIYZDYSEGBI-PWSUYJOCSA-N
XLogP2.71
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine?
The IUPAC name of 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine (CID 10656503) is 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine.
What is the SMILES notation for 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine?
The canonical SMILES for 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine is C=C[C@@H]1COC(C)(C)O[C@@H]1c1cccnc1.
What is the InChIKey of 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine?
The InChIKey is PSMWIYZDYSEGBI-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-10-9-15-13(2,3)16-12(10)11-6-5-7-14-8-11/h4-8,10,12H,1,9H2,2-3H3/t10-,12+/m1/s1.
What are the key properties of 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine?
3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine has a molecular weight of 219.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]pyridine is sourced from PubChem (CID 10656503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).