N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide

C12H21NO7 — CID 170539960

IUPACN-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
SMILESCC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
InChIInChI=1S/C12H21NO7/c1-6(15)3-4-19-12-9(13-7(2)16)11(18)10(17)8(5-14)20-12/h8-12,14,17-18H,3-5H2,1-2H3,(H,13,16)/t8?,9?,10-,11+,12+/m0/s1
InChIKeyZHWBDYDUSNNXQK-JEDMMJBGSA-N
MW291.30 g/mol
LogP-2.07
Rot. Bonds6

About N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide

N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide (PubChem CID 170539960) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
PubChem CID170539960
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC NameN-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
SMILESCC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
InChIInChI=1S/C12H21NO7/c1-6(15)3-4-19-12-9(13-7(2)16)11(18)10(17)8(5-14)20-12/h8-12,14,17-18H,3-5H2,1-2H3,(H,13,16)/t8?,9?,10-,11+,12+/m0/s1
InChIKeyZHWBDYDUSNNXQK-JEDMMJBGSA-N
XLogP-2.07
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxohexoxy)oxan-3-yl]acetamide
CID 158062121
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
N-[(2R,3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 7573789
N-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutoxy)oxan-3-yl]acetamide
CID 7154571
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
3-[2-[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
CID 99719003
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(2-propoxyethoxy)ethoxy]oxan-3-yl]acetamide
CID 169238857
N-[2-[2-[2-[2-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123986037

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide (CID 170539960) is N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide is CC(=O)CCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.
What is the InChIKey of N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide?
The InChIKey is ZHWBDYDUSNNXQK-JEDMMJBGSA-N. The full InChI is InChI=1S/C12H21NO7/c1-6(15)3-4-19-12-9(13-7(2)16)11(18)10(17)8(5-14)20-12/h8-12,14,17-18H,3-5H2,1-2H3,(H,13,16)/t8?,9?,10-,11+,12+/m0/s1.
What are the key properties of N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide?
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide has a molecular weight of 291.30 g/mol, XLogP of -2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 170539960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).