methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide

C37H68N2O30 — CID 163730512

IUPACmethyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
SMILESCC(OC1OC(CO)[C@@H](O)[C@H](O)C1O)C(N)=O.CC(OC1OC(CO)[C@H](O)[C@H](O)C1O)C(N)=O.COC(=O)C(C)OC1OC(CO)[C@H](O)[C@H](O)C1O.COC(=O)COC1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C10H18O8.2C9H17NO7.C9H16O8/c1-4(9(15)16-2)17-10-8(14)7(13)6(12)5(3-11)18-10;2*1-3(8(10)15)16-9-7(14)6(13)5(12)4(2-11)17-9;1-15-5(11)3-16-9-8(14)7(13)6(12)4(2-10)17-9/h4-8,10-14H,3H2,1-2H3;2*3-7,9,11-14H,2H2,1H3,(H2,10,15);4,6-10,12-14H,2-3H2,1H3/t4?,5?,6-,7-,8?,10?;3?,4?,5-,6+,7?,9?;3?,4?,5-,6-,7?,9?;4?,6-,7+,8?,9?/m0101/s1
InChIKeyKZDWIXNHCIJGIP-QBTYOFSNSA-N
MW1020.93 g/mol
LogP-12.31
Rot. Bonds16

About methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide

methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide (PubChem CID 163730512) has the molecular formula C37H68N2O30 and a molecular weight of 1020.93 g/mol. Its IUPAC name is methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide.

Molecular Properties

Compound Namemethyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
PubChem CID163730512
Molecular FormulaC37H68N2O30
Molecular Weight1020.93 g/mol
Exact Mass1020.39
IUPAC Namemethyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
SMILESCC(OC1OC(CO)[C@@H](O)[C@H](O)C1O)C(N)=O.CC(OC1OC(CO)[C@H](O)[C@H](O)C1O)C(N)=O.COC(=O)C(C)OC1OC(CO)[C@H](O)[C@H](O)C1O.COC(=O)COC1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C10H18O8.2C9H17NO7.C9H16O8/c1-4(9(15)16-2)17-10-8(14)7(13)6(12)5(3-11)18-10;2*1-3(8(10)15)16-9-7(14)6(13)5(12)4(2-11)17-9;1-15-5(11)3-16-9-8(14)7(13)6(12)4(2-10)17-9/h4-8,10-14H,3H2,1-2H3;2*3-7,9,11-14H,2H2,1H3,(H2,10,15);4,6-10,12-14H,2-3H2,1H3/t4?,5?,6-,7-,8?,10?;3?,4?,5-,6+,7?,9?;3?,4?,5-,6-,7?,9?;4?,6-,7+,8?,9?/m0101/s1
InChIKeyKZDWIXNHCIJGIP-QBTYOFSNSA-N
XLogP-12.31
TPSA536.30 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.93
LogP ≤ 5-12.31
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

Analyze methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide with MolForge

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Related Compounds

methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024645
potassium (2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 102024650
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
methyl 2-methyl-4-oxo-4-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]butanoate
CID 101220012
(2S,3R)-2-amino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 50987407
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide?
The IUPAC name of methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide (CID 163730512) is methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide.
What is the SMILES notation for methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide?
The canonical SMILES for methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide is CC(OC1OC(CO)[C@@H](O)[C@H](O)C1O)C(N)=O.CC(OC1OC(CO)[C@H](O)[C@H](O)C1O)C(N)=O.COC(=O)C(C)OC1OC(CO)[C@H](O)[C@H](O)C1O.COC(=O)COC1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide?
The InChIKey is KZDWIXNHCIJGIP-QBTYOFSNSA-N. The full InChI is InChI=1S/C10H18O8.2C9H17NO7.C9H16O8/c1-4(9(15)16-2)17-10-8(14)7(13)6(12)5(3-11)18-10;2*1-3(8(10)15)16-9-7(14)6(13)5(12)4(2-11)17-9;1-15-5(11)3-16-9-8(14)7(13)6(12)4(2-10)17-9/h4-8,10-14H,3H2,1-2H3;2*3-7,9,11-14H,2H2,1H3,(H2,10,15);4,6-10,12-14H,2-3H2,1H3/t4?,5?,6-,7-,8?,10?;3?,4?,5-,6+,7?,9?;3?,4?,5-,6-,7?,9?;4?,6-,7+,8?,9?/m0101/s1.
What are the key properties of methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide?
methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide has a molecular weight of 1020.93 g/mol, XLogP of -12.31, 16 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide is sourced from PubChem (CID 163730512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).