(4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C19H33NO3 — CID 97387478

IUPAC(4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC1CC(N2CC[C@@H]3OCCC[C@]3(COCC3CCOCC3)C2)C1
InChIInChI=1S/C19H33NO3/c1-3-17(4-1)20-9-5-18-19(14-20,8-2-10-23-18)15-22-13-16-6-11-21-12-7-16/h16-18H,1-15H2/t18-,19+/m0/s1
InChIKeyABBOZEKEHIORFO-RBUKOAKNSA-N
MW323.48 g/mol
LogP2.85
Rot. Bonds5

About (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine

(4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97387478) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97387478
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name(4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC1CC(N2CC[C@@H]3OCCC[C@]3(COCC3CCOCC3)C2)C1
InChIInChI=1S/C19H33NO3/c1-3-17(4-1)20-9-5-18-19(14-20,8-2-10-23-18)15-22-13-16-6-11-21-12-7-16/h16-18H,1-15H2/t18-,19+/m0/s1
InChIKeyABBOZEKEHIORFO-RBUKOAKNSA-N
XLogP2.85
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

(4aS,8aS)-4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97387462
4a-(cyclopropylmethoxymethyl)-6-(oxan-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131647791
(3aR,7aS)-5-cyclobutyl-3a-(cyclopropylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 124791256
4a-(cyclobutylmethoxymethyl)-6-methylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131639726
(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-6-cyclopropylsulfonyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 98816458
4a-(oxan-4-ylmethoxymethyl)-2,3,4,5,6,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 131638253
4a-(ethoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131657578
6-cyclobutyl-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131639418
(4aR,8aS)-4a-(cyclobutylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-sulfonamide
CID 124519797
6-(2-methoxyethyl)-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155859448
(4aR,8aS)-4a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379764
(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379763

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97387478) is (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is C1CC(N2CC[C@@H]3OCCC[C@]3(COCC3CCOCC3)C2)C1.
What is the InChIKey of (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is ABBOZEKEHIORFO-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H33NO3/c1-3-17(4-1)20-9-5-18-19(14-20,8-2-10-23-18)15-22-13-16-6-11-21-12-7-16/h16-18H,1-15H2/t18-,19+/m0/s1.
What are the key properties of (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 323.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-cyclobutyl-4a-(oxan-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97387478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).