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

C22H26N2O7 — CID 142590090

IUPACN-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1
InChIInChI=1S/C22H26N2O7/c1-12(26)23-15-7-5-6-14(10-15)16-8-3-4-9-17(16)30-22-19(24-13(2)27)21(29)20(28)18(11-25)31-22/h3-10,18-22,25,28-29H,11H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-,20+,21-,22-/m1/s1
InChIKeyQWSVCMSXOCCNSN-QMCAAQAGSA-N
MW430.46 g/mol
LogP0.63
Rot. Bonds6

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

N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 142590090) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID142590090
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC NameN-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1
InChIInChI=1S/C22H26N2O7/c1-12(26)23-15-7-5-6-14(10-15)16-8-3-4-9-17(16)30-22-19(24-13(2)27)21(29)20(28)18(11-25)31-22/h3-10,18-22,25,28-29H,11H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-,20+,21-,22-/m1/s1
InChIKeyQWSVCMSXOCCNSN-QMCAAQAGSA-N
XLogP0.63
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 142590090) is N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1.
What is the InChIKey of N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is QWSVCMSXOCCNSN-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-12(26)23-15-7-5-6-14(10-15)16-8-3-4-9-17(16)30-22-19(24-13(2)27)21(29)20(28)18(11-25)31-22/h3-10,18-22,25,28-29H,11H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 430.46 g/mol, XLogP of 0.63, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R,6R)-2-[2-(3-acetamidophenyl)phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 142590090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).