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

C14H19NO7 — CID 46837792

IUPACN-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H19NO7/c1-7(17)15-8-2-4-9(5-3-8)21-14-13(20)12(19)11(18)10(6-16)22-14/h2-5,10-14,16,18-20H,6H2,1H3,(H,15,17)/t10-,11-,12+,13+,14+/m1/s1
InChIKeyDCCJHZKQNIFNNA-DGTMBMJNSA-N
MW313.31 g/mol
LogP-1.18
Rot. Bonds4

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

N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 46837792) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
PubChem CID46837792
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC NameN-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C14H19NO7/c1-7(17)15-8-2-4-9(5-3-8)21-14-13(20)12(19)11(18)10(6-16)22-14/h2-5,10-14,16,18-20H,6H2,1H3,(H,15,17)/t10-,11-,12+,13+,14+/m1/s1
InChIKeyDCCJHZKQNIFNNA-DGTMBMJNSA-N
XLogP-1.18
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The IUPAC name of N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 46837792) is N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The canonical SMILES for N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is CC(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The InChIKey is DCCJHZKQNIFNNA-DGTMBMJNSA-N. The full InChI is InChI=1S/C14H19NO7/c1-7(17)15-8-2-4-9(5-3-8)21-14-13(20)12(19)11(18)10(6-16)22-14/h2-5,10-14,16,18-20H,6H2,1H3,(H,15,17)/t10-,11-,12+,13+,14+/m1/s1.
What are the key properties of N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 313.31 g/mol, XLogP of -1.18, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 46837792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).