N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide

C9H16ClNO5 — CID 118225455

IUPACN-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@H]1O[C@H](CCl)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C9H16ClNO5/c1-4(12)11-6-8(14)7(13)5(3-10)16-9(6)15-2/h5-9,13-14H,3H2,1-2H3,(H,11,12)/t5-,6-,7-,8-,9+/m1/s1
InChIKeyPPAODIYERXISGK-OKNNCHMLSA-N
MW253.68 g/mol
LogP-1.18
Rot. Bonds3

About N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide (PubChem CID 118225455) has the molecular formula C9H16ClNO5 and a molecular weight of 253.68 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide
PubChem CID118225455
Molecular FormulaC9H16ClNO5
Molecular Weight253.68 g/mol
Exact Mass253.07
IUPAC NameN-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@H]1O[C@H](CCl)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C9H16ClNO5/c1-4(12)11-6-8(14)7(13)5(3-10)16-9(6)15-2/h5-9,13-14H,3H2,1-2H3,(H,11,12)/t5-,6-,7-,8-,9+/m1/s1
InChIKeyPPAODIYERXISGK-OKNNCHMLSA-N
XLogP-1.18
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11608397
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2R,3S,4R,5R,6R)-2-[[(2R,3S,4R,5S,6S)-5-acetamido-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67879085
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid
CID 101001386
(2S,3R,4S,5R,6S)-2-(chloromethyl)-6-methoxyoxane-3,4,5-triol
CID 118225421
N-[(2S,3S,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67879093
N-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-5-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162994851
N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
CID 54378063
N-[(3S,4S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]acetamide
CID 130460609
N-[(2S,3R,4S,5S,6S)-5-hydroxy-2,4-dimethoxy-6-(methoxymethyl)oxan-3-yl]acetamide
CID 11891134

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide (CID 118225455) is N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide is CO[C@H]1O[C@H](CCl)[C@@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide?
The InChIKey is PPAODIYERXISGK-OKNNCHMLSA-N. The full InChI is InChI=1S/C9H16ClNO5/c1-4(12)11-6-8(14)7(13)5(3-10)16-9(6)15-2/h5-9,13-14H,3H2,1-2H3,(H,11,12)/t5-,6-,7-,8-,9+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide has a molecular weight of 253.68 g/mol, XLogP of -1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 118225455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).