(2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide

C16H23NO6 — CID 177410144

IUPAC(2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide
SMILESC=CCO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C16H23NO6/c1-2-8-23-16(15(21)14(20)11-18)13(19)10-17(22)9-12-6-4-3-5-7-12/h2-7,10,13-16,18-21H,1,8-9,11H2/b17-10-/t13-,14+,15+,16+/m0/s1
InChIKeyLHNGZEJEOJHKSK-HETGAOIISA-N
MW325.36 g/mol
LogP-0.59
Rot. Bonds10

About (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide

(2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide (PubChem CID 177410144) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide.

Molecular Properties

Compound Name(2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide
PubChem CID177410144
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name(2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide
SMILESC=CCO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C16H23NO6/c1-2-8-23-16(15(21)14(20)11-18)13(19)10-17(22)9-12-6-4-3-5-7-12/h2-7,10,13-16,18-21H,1,8-9,11H2/b17-10-/t13-,14+,15+,16+/m0/s1
InChIKeyLHNGZEJEOJHKSK-HETGAOIISA-N
XLogP-0.59
TPSA116.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide?
The IUPAC name of (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide (CID 177410144) is (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide.
What is the SMILES notation for (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide?
The canonical SMILES for (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide is C=CCO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide?
The InChIKey is LHNGZEJEOJHKSK-HETGAOIISA-N. The full InChI is InChI=1S/C16H23NO6/c1-2-8-23-16(15(21)14(20)11-18)13(19)10-17(22)9-12-6-4-3-5-7-12/h2-7,10,13-16,18-21H,1,8-9,11H2/b17-10-/t13-,14+,15+,16+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide?
(2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide has a molecular weight of 325.36 g/mol, XLogP of -0.59, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-N-benzyl-2,4,5,6-tetrahydroxy-3-prop-2-enoxyhexan-1-imine oxide is sourced from PubChem (CID 177410144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).