4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one

C10H17NO6 — CID 90687396

IUPAC4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one
SMILESCC(=O)CC=N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H17NO6/c1-5(13)2-3-11-10-9(16)8(15)7(14)6(4-12)17-10/h3,6-10,12,14-16H,2,4H2,1H3/t6-,7+,8-,9-,10-/m1/s1
InChIKeyVPOFZXZJWZCPOO-JDDHQFAOSA-N
MW247.25 g/mol
LogP-2.16
Rot. Bonds4

About 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one

4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one (PubChem CID 90687396) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one.

Molecular Properties

Compound Name4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one
PubChem CID90687396
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one
SMILESCC(=O)CC=N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H17NO6/c1-5(13)2-3-11-10-9(16)8(15)7(14)6(4-12)17-10/h3,6-10,12,14-16H,2,4H2,1H3/t6-,7+,8-,9-,10-/m1/s1
InChIKeyVPOFZXZJWZCPOO-JDDHQFAOSA-N
XLogP-2.16
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminobutan-2-one
CID 90766738
2-(hydroxymethyl)-6-nitrosooxane-3,4,5-triol
CID 154521767
[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate
CID 141149831
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2R,3R,4R,5R,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124746214
(2R,3R,5R,6R)-2-azido-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140539179
N-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]acetamide
CID 146048184
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
CID 129368980
N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-isothiocyanatooxan-3-yl]acetamide
CID 124748281
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-isothiocyanatooxane-3,4,5-triol
CID 87637192

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one?
The IUPAC name of 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one (CID 90687396) is 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one.
What is the SMILES notation for 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one?
The canonical SMILES for 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one is CC(=O)CC=N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one?
The InChIKey is VPOFZXZJWZCPOO-JDDHQFAOSA-N. The full InChI is InChI=1S/C10H17NO6/c1-5(13)2-3-11-10-9(16)8(15)7(14)6(4-12)17-10/h3,6-10,12,14-16H,2,4H2,1H3/t6-,7+,8-,9-,10-/m1/s1.
What are the key properties of 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one?
4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one has a molecular weight of 247.25 g/mol, XLogP of -2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminobutan-2-one is sourced from PubChem (CID 90687396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).