(3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one

C15H21NO4 — CID 134855416

IUPAC(3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one
SMILESC[C@@H](N[C@H]1[C@H](O)[C@H](CO)OC(=O)[C@@H]1C)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-9-13(14(18)12(8-17)20-15(9)19)16-10(2)11-6-4-3-5-7-11/h3-7,9-10,12-14,16-18H,8H2,1-2H3/t9-,10-,12+,13-,14-/m1/s1
InChIKeyUQELPALJOBNSJS-IGJDLRFWSA-N
MW279.34 g/mol
LogP0.62
Rot. Bonds4

About (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one

(3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one (PubChem CID 134855416) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one.

Molecular Properties

Compound Name(3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one
PubChem CID134855416
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one
SMILESC[C@@H](N[C@H]1[C@H](O)[C@H](CO)OC(=O)[C@@H]1C)c1ccccc1
InChIInChI=1S/C15H21NO4/c1-9-13(14(18)12(8-17)20-15(9)19)16-10(2)11-6-4-3-5-7-11/h3-7,9-10,12-14,16-18H,8H2,1-2H3/t9-,10-,12+,13-,14-/m1/s1
InChIKeyUQELPALJOBNSJS-IGJDLRFWSA-N
XLogP0.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-benzyl-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]acetamide
CID 72206067
methyl 2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712017
methyl 2-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712016
methyl 2-[(2R,4R,5R,6S)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712101
methyl 2-[(2R,4S,5R,6S)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetate
CID 118712102
2-[(2S,4R,5R,6R)-4-hydroxy-5-methyl-6-phenylpiperidin-2-yl]acetic acid
CID 118712104
(2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 148828885
(2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 159035092
[(2R,3R,4R,5R)-1-benzyl-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-2-piperidyl]methyl 2,2-dimethylpropanoate
CID 3012864
ethyl (2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 15175413
(4S,5R,6S)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-hydroxy-6-methyloxan-2-one
CID 53253636
propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate
CID 102238913

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one?
The IUPAC name of (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one (CID 134855416) is (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one.
What is the SMILES notation for (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one?
The canonical SMILES for (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one is C[C@@H](N[C@H]1[C@H](O)[C@H](CO)OC(=O)[C@@H]1C)c1ccccc1.
What is the InChIKey of (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one?
The InChIKey is UQELPALJOBNSJS-IGJDLRFWSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-13(14(18)12(8-17)20-15(9)19)16-10(2)11-6-4-3-5-7-11/h3-7,9-10,12-14,16-18H,8H2,1-2H3/t9-,10-,12+,13-,14-/m1/s1.
What are the key properties of (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one?
(3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one has a molecular weight of 279.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6S)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[[(1R)-1-phenylethyl]amino]oxan-2-one is sourced from PubChem (CID 134855416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).