N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide

C13H23NO9 — CID 102533122

IUPACN-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(CO)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H23NO9/c1-2-8(18)14-13(4-16,5-17)6-22-12-11(21)10(20)9(19)7(3-15)23-12/h2,7,9-12,15-17,19-21H,1,3-6H2,(H,14,18)/t7-,9+,10+,11-,12-/m1/s1
InChIKeyBCWWOYBAZLPFPZ-NBIDRCSRSA-N
MW337.33 g/mol
LogP-4.17
Rot. Bonds8

About N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide

N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide (PubChem CID 102533122) has the molecular formula C13H23NO9 and a molecular weight of 337.33 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide
PubChem CID102533122
Molecular FormulaC13H23NO9
Molecular Weight337.33 g/mol
Exact Mass337.14
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(CO)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H23NO9/c1-2-8(18)14-13(4-16,5-17)6-22-12-11(21)10(20)9(19)7(3-15)23-12/h2,7,9-12,15-17,19-21H,1,3-6H2,(H,14,18)/t7-,9+,10+,11-,12-/m1/s1
InChIKeyBCWWOYBAZLPFPZ-NBIDRCSRSA-N
XLogP-4.17
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 5-4.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide with MolForge

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Related Compounds

[2-(prop-2-enoylamino)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(undecylcarbamoyloxy)propyl] N-undecylcarbamate
CID 102067456
(3S,4S,5S)-2-(hydroxymethyl)-6-[2-(iodoamino)-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]oxane-3,4,5-triol
CID 130198836
2-acetamido-N-[1-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]acetamide
CID 70917279
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
(2S,4S,5S)-2-[2-amino-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71013396
(2R,3R,4R)-2-(hydroxymethyl)-5-prop-2-enoxyoxolane-3,4-diol
CID 66709788
N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanamide
CID 25136860
N-[1,3-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]propan-2-yl]-2-nonylundecanamide
CID 148931588
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide
CID 10397303
N-[6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexyl]prop-2-enamide
CID 102470434
(2S,3R,4S,5S,6R)-2-(hydroxymethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174826658

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide (CID 102533122) is N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide is C=CC(=O)NC(CO)(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide?
The InChIKey is BCWWOYBAZLPFPZ-NBIDRCSRSA-N. The full InChI is InChI=1S/C13H23NO9/c1-2-8(18)14-13(4-16,5-17)6-22-12-11(21)10(20)9(19)7(3-15)23-12/h2,7,9-12,15-17,19-21H,1,3-6H2,(H,14,18)/t7-,9+,10+,11-,12-/m1/s1.
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide?
N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide has a molecular weight of 337.33 g/mol, XLogP of -4.17, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]prop-2-enamide is sourced from PubChem (CID 102533122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).