N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide

C11H17NO6 — CID 45140715

IUPACN-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
SMILESC=CCO[C@H]1O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C11H17NO6/c1-3-4-17-11-8(12-6(2)14)10(16)9(15)7(5-13)18-11/h3,5,7-11,15-16H,1,4H2,2H3,(H,12,14)/t7-,8+,9-,10-,11+/m1/s1
InChIKeyKMZDRLXNPQTBLG-QGKZMRNZSA-N
MW259.26 g/mol
LogP-1.66
Rot. Bonds5

About N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide

N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide (PubChem CID 45140715) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
PubChem CID45140715
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC NameN-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide
SMILESC=CCO[C@H]1O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C11H17NO6/c1-3-4-17-11-8(12-6(2)14)10(16)9(15)7(5-13)18-11/h3,5,7-11,15-16H,1,4H2,2H3,(H,12,14)/t7-,8+,9-,10-,11+/m1/s1
InChIKeyKMZDRLXNPQTBLG-QGKZMRNZSA-N
XLogP-1.66
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 89290998
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68566963
[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10949737
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 11634373
N-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 89290999
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10574283
N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 14481106
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
N-[(2S,3R,4R,5R,6R)-4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]acetamide
CID 122222960
N-[(2R,3S,4S,5S,6S)-2-[(2S,3R,4S,5S,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-oxoethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 134737071

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide (CID 45140715) is N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide is C=CCO[C@H]1O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide?
The InChIKey is KMZDRLXNPQTBLG-QGKZMRNZSA-N. The full InChI is InChI=1S/C11H17NO6/c1-3-4-17-11-8(12-6(2)14)10(16)9(15)7(5-13)18-11/h3,5,7-11,15-16H,1,4H2,2H3,(H,12,14)/t7-,8+,9-,10-,11+/m1/s1.
What are the key properties of N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide?
N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide has a molecular weight of 259.26 g/mol, XLogP of -1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5S,6S)-6-formyl-4,5-dihydroxy-2-prop-2-enoxyoxan-3-yl]acetamide is sourced from PubChem (CID 45140715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).