(4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine

C13H25NO — CID 10398246

IUPAC(4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine
SMILESCCCCN1C(C)CC[C@H]2CCCO[C@H]21
InChIInChI=1S/C13H25NO/c1-3-4-9-14-11(2)7-8-12-6-5-10-15-13(12)14/h11-13H,3-10H2,1-2H3/t11?,12-,13-/m1/s1
InChIKeyUQOCQIGEPZCSME-VFRRUGBOSA-N
MW211.35 g/mol
LogP3.02
Rot. Bonds3

About (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine

(4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine (PubChem CID 10398246) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine.

Molecular Properties

Compound Name(4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine
PubChem CID10398246
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine
SMILESCCCCN1C(C)CC[C@H]2CCCO[C@H]21
InChIInChI=1S/C13H25NO/c1-3-4-9-14-11(2)7-8-12-6-5-10-15-13(12)14/h11-13H,3-10H2,1-2H3/t11?,12-,13-/m1/s1
InChIKeyUQOCQIGEPZCSME-VFRRUGBOSA-N
XLogP3.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine?
The IUPAC name of (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine (CID 10398246) is (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine.
What is the SMILES notation for (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine?
The canonical SMILES for (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine is CCCCN1C(C)CC[C@H]2CCCO[C@H]21.
What is the InChIKey of (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine?
The InChIKey is UQOCQIGEPZCSME-VFRRUGBOSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-4-9-14-11(2)7-8-12-6-5-10-15-13(12)14/h11-13H,3-10H2,1-2H3/t11?,12-,13-/m1/s1.
What are the key properties of (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine?
(4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine has a molecular weight of 211.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-8-butyl-7-methyl-2,3,4,4a,5,6,7,8a-octahydropyrano[2,3-b]pyridine is sourced from PubChem (CID 10398246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).