N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C17H25NO8 — CID 24748007

IUPACN-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC
InChIInChI=1S/C17H25NO8/c1-9(20)18-14-16(22)15(21)13(7-19)26-17(14)25-8-10-4-5-11(23-2)12(6-10)24-3/h4-6,13-17,19,21-22H,7-8H2,1-3H3,(H,18,20)/t13-,14-,15-,16-,17-/m1/s1
InChIKeyHVWWOTDKTUZKIN-WRQOLXDDSA-N
MW371.39 g/mol
LogP-0.84
Rot. Bonds7

About N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 24748007) has the molecular formula C17H25NO8 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID24748007
Molecular FormulaC17H25NO8
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCOc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC
InChIInChI=1S/C17H25NO8/c1-9(20)18-14-16(22)15(21)13(7-19)26-17(14)25-8-10-4-5-11(23-2)12(6-10)24-3/h4-6,13-17,19,21-22H,7-8H2,1-3H3,(H,18,20)/t13-,14-,15-,16-,17-/m1/s1
InChIKeyHVWWOTDKTUZKIN-WRQOLXDDSA-N
XLogP-0.84
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 24748007) is N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is COc1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)cc1OC.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is HVWWOTDKTUZKIN-WRQOLXDDSA-N. The full InChI is InChI=1S/C17H25NO8/c1-9(20)18-14-16(22)15(21)13(7-19)26-17(14)25-8-10-4-5-11(23-2)12(6-10)24-3/h4-6,13-17,19,21-22H,7-8H2,1-3H3,(H,18,20)/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 371.39 g/mol, XLogP of -0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-[(3,4-dimethoxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 24748007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).