1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone

C13H23NO4 — CID 97379513

IUPAC1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H]2OCCC[C@@]2(COC)C1
InChIInChI=1S/C13H23NO4/c1-16-8-12(15)14-6-4-11-13(9-14,10-17-2)5-3-7-18-11/h11H,3-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyDLXZKKHQMJTDJO-YPMHNXCESA-N
MW257.33 g/mol
LogP0.68
Rot. Bonds4

About 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone

1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone (PubChem CID 97379513) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
PubChem CID97379513
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@H]2OCCC[C@@]2(COC)C1
InChIInChI=1S/C13H23NO4/c1-16-8-12(15)14-6-4-11-13(9-14,10-17-2)5-3-7-18-11/h11H,3-10H2,1-2H3/t11-,13+/m1/s1
InChIKeyDLXZKKHQMJTDJO-YPMHNXCESA-N
XLogP0.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone with MolForge

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Launch Full Analysis

Related Compounds

4a-(methoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131650066
(4aS,8aS)-4a-(methoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 97379522
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363197
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 131648583
1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363194
1-[(4aR,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 97363045
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-fluorophenyl)ethanone
CID 131653460
1-[(4aS,8aR)-4a-(pyridin-3-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97387531
1-[(4aR,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 97363079
1-[(3aS,7aR)-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-2-(4-methylphenoxy)ethanone
CID 97422567
[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379498
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 131660498

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone (CID 97379513) is 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone is COCC(=O)N1CC[C@H]2OCCC[C@@]2(COC)C1.
What is the InChIKey of 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone?
The InChIKey is DLXZKKHQMJTDJO-YPMHNXCESA-N. The full InChI is InChI=1S/C13H23NO4/c1-16-8-12(15)14-6-4-11-13(9-14,10-17-2)5-3-7-18-11/h11H,3-10H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone?
1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone has a molecular weight of 257.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone is sourced from PubChem (CID 97379513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).