4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide

C15H21NO7 — CID 71770812

IUPAC4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C15H21NO7/c1-22-9-4-2-8(3-5-9)15(21)16-6-10-12(18)14(20)13(19)11(7-17)23-10/h2-5,10-14,17-20H,6-7H2,1H3,(H,16,21)/t10-,11+,12-,13+,14+/m0/s1
InChIKeyKXZZRVQIVXQZER-MEBFFEOJSA-N
MW327.33 g/mol
LogP-1.73
Rot. Bonds5

About 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide

4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide (PubChem CID 71770812) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide
PubChem CID71770812
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C15H21NO7/c1-22-9-4-2-8(3-5-9)15(21)16-6-10-12(18)14(20)13(19)11(7-17)23-10/h2-5,10-14,17-20H,6-7H2,1H3,(H,16,21)/t10-,11+,12-,13+,14+/m0/s1
InChIKeyKXZZRVQIVXQZER-MEBFFEOJSA-N
XLogP-1.73
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide (CID 71770812) is 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide is COc1ccc(C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide?
The InChIKey is KXZZRVQIVXQZER-MEBFFEOJSA-N. The full InChI is InChI=1S/C15H21NO7/c1-22-9-4-2-8(3-5-9)15(21)16-6-10-12(18)14(20)13(19)11(7-17)23-10/h2-5,10-14,17-20H,6-7H2,1H3,(H,16,21)/t10-,11+,12-,13+,14+/m0/s1.
What are the key properties of 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide?
4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide has a molecular weight of 327.33 g/mol, XLogP of -1.73, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzamide is sourced from PubChem (CID 71770812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).