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

C15H19NO7 — CID 67135520

IUPACN-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C15H19NO7/c1-2-11(18)16-8-3-5-9(6-4-8)22-15-14(21)13(20)12(19)10(7-17)23-15/h2-6,10,12-15,17,19-21H,1,7H2,(H,16,18)/t10-,12+,13+,14-,15?/m1/s1
InChIKeyDVUNHWYOMDGXMI-QLABQVJUSA-N
MW325.32 g/mol
LogP-1.01
Rot. Bonds5

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

N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide (PubChem CID 67135520) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
PubChem CID67135520
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC NameN-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C15H19NO7/c1-2-11(18)16-8-3-5-9(6-4-8)22-15-14(21)13(20)12(19)10(7-17)23-15/h2-6,10,12-15,17,19-21H,1,7H2,(H,16,18)/t10-,12+,13+,14-,15?/m1/s1
InChIKeyDVUNHWYOMDGXMI-QLABQVJUSA-N
XLogP-1.01
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]prop-2-enamide
CID 132529289
2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 53463319
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol
CID 69322896
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid
CID 70451799
(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
CID 101464827
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide (CID 67135520) is N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide?
The InChIKey is DVUNHWYOMDGXMI-QLABQVJUSA-N. The full InChI is InChI=1S/C15H19NO7/c1-2-11(18)16-8-3-5-9(6-4-8)22-15-14(21)13(20)12(19)10(7-17)23-15/h2-6,10,12-15,17,19-21H,1,7H2,(H,16,18)/t10-,12+,13+,14-,15?/m1/s1.
What are the key properties of N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide?
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide has a molecular weight of 325.32 g/mol, XLogP of -1.01, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 67135520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).