(4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one

C13H17NO3 — CID 11183931

IUPAC(4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one
SMILESC[C@H]1OC(=O)C[C@@H](NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C13H17NO3/c1-9-13(16)11(7-12(15)17-9)14-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,16H,7-8H2,1H3/t9-,11-,13-/m1/s1
InChIKeyGUHJJUVORRIEJD-IRUJWGPZSA-N
MW235.28 g/mol
LogP0.84
Rot. Bonds3

About (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one

(4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one (PubChem CID 11183931) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one.

Molecular Properties

Compound Name(4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one
PubChem CID11183931
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one
SMILESC[C@H]1OC(=O)C[C@@H](NCc2ccccc2)[C@@H]1O
InChIInChI=1S/C13H17NO3/c1-9-13(16)11(7-12(15)17-9)14-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,16H,7-8H2,1H3/t9-,11-,13-/m1/s1
InChIKeyGUHJJUVORRIEJD-IRUJWGPZSA-N
XLogP0.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one?
The IUPAC name of (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one (CID 11183931) is (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one.
What is the SMILES notation for (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one?
The canonical SMILES for (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one is C[C@H]1OC(=O)C[C@@H](NCc2ccccc2)[C@@H]1O.
What is the InChIKey of (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one?
The InChIKey is GUHJJUVORRIEJD-IRUJWGPZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-13(16)11(7-12(15)17-9)14-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,16H,7-8H2,1H3/t9-,11-,13-/m1/s1.
What are the key properties of (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one?
(4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one has a molecular weight of 235.28 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one is sourced from PubChem (CID 11183931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).