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

C19H27NO3 — CID 97363197

IUPAC1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
SMILESCOC[C@@]12CCCO[C@H]1CCN(C(=O)Cc1ccccc1C)C2
InChIInChI=1S/C19H27NO3/c1-15-6-3-4-7-16(15)12-18(21)20-10-8-17-19(13-20,14-22-2)9-5-11-23-17/h3-4,6-7,17H,5,8-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyWLOABYJOTXPIDP-HKUYNNGSSA-N
MW317.43 g/mol
LogP2.58
Rot. Bonds4

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

1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone (PubChem CID 97363197) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
PubChem CID97363197
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
SMILESCOC[C@@]12CCCO[C@H]1CCN(C(=O)Cc1ccccc1C)C2
InChIInChI=1S/C19H27NO3/c1-15-6-3-4-7-16(15)12-18(21)20-10-8-17-19(13-20,14-22-2)9-5-11-23-17/h3-4,6-7,17H,5,8-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyWLOABYJOTXPIDP-HKUYNNGSSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-fluorophenyl)ethanone
CID 131653460
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]-3-phenylpropan-1-one
CID 131648583
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-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97379513
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
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 97363292
[(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
[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-3-ylmethanone
CID 131660194
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 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) is 1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone is COC[C@@]12CCCO[C@H]1CCN(C(=O)Cc1ccccc1C)C2.
What is the InChIKey of 1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is WLOABYJOTXPIDP-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H27NO3/c1-15-6-3-4-7-16(15)12-18(21)20-10-8-17-19(13-20,14-22-2)9-5-11-23-17/h3-4,6-7,17H,5,8-14H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone?
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 317.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 97363197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).