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

C16H29NO3 — CID 97379509

IUPAC(4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOC[C@@]12CCCO[C@H]1CCN(CC1CCOCC1)C2
InChIInChI=1S/C16H29NO3/c1-18-13-16-6-2-8-20-15(16)3-7-17(12-16)11-14-4-9-19-10-5-14/h14-15H,2-13H2,1H3/t15-,16-/m0/s1
InChIKeyVHQFVCVHLZKTKM-HOTGVXAUSA-N
MW283.41 g/mol
LogP1.93
Rot. Bonds4

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

(4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 97379509) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is (4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID97379509
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESCOC[C@@]12CCCO[C@H]1CCN(CC1CCOCC1)C2
InChIInChI=1S/C16H29NO3/c1-18-13-16-6-2-8-20-15(16)3-7-17(12-16)11-14-4-9-19-10-5-14/h14-15H,2-13H2,1H3/t15-,16-/m0/s1
InChIKeyVHQFVCVHLZKTKM-HOTGVXAUSA-N
XLogP1.93
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 97379509) is (4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is COC[C@@]12CCCO[C@H]1CCN(CC1CCOCC1)C2.
What is the InChIKey of (4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is VHQFVCVHLZKTKM-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H29NO3/c1-18-13-16-6-2-8-20-15(16)3-7-17(12-16)11-14-4-9-19-10-5-14/h14-15H,2-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
(4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 283.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-(methoxymethyl)-6-(oxan-4-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 97379509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).