1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone

C10H18N2O5 — CID 167524323

IUPAC1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2O[C@H](CN)[C@H](O)[C@H](O)[C@@H]21
InChIInChI=1S/C10H18N2O5/c1-5(13)12-2-3-16-10-7(12)9(15)8(14)6(4-11)17-10/h6-10,14-15H,2-4,11H2,1H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyRTGUZSIMDROUOT-SOYHJAILSA-N
MW246.26 g/mol
LogP-2.36
Rot. Bonds1

About 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone

1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone (PubChem CID 167524323) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone
PubChem CID167524323
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2O[C@H](CN)[C@H](O)[C@H](O)[C@@H]21
InChIInChI=1S/C10H18N2O5/c1-5(13)12-2-3-16-10-7(12)9(15)8(14)6(4-11)17-10/h6-10,14-15H,2-4,11H2,1H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyRTGUZSIMDROUOT-SOYHJAILSA-N
XLogP-2.36
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-2.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone (CID 167524323) is 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone is CC(=O)N1CCO[C@@H]2O[C@H](CN)[C@H](O)[C@H](O)[C@@H]21.
What is the InChIKey of 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone?
The InChIKey is RTGUZSIMDROUOT-SOYHJAILSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-5(13)12-2-3-16-10-7(12)9(15)8(14)6(4-11)17-10/h6-10,14-15H,2-4,11H2,1H3/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone?
1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone has a molecular weight of 246.26 g/mol, XLogP of -2.36, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,8R,8aS)-6-(aminomethyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]oxazin-1-yl]ethanone is sourced from PubChem (CID 167524323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).