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

C18H20BrNO6 — CID 94826479

IUPACN-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc3cc(Br)ccc3c2)O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20BrNO6/c1-9(22)20-15-17(24)16(23)14(8-21)26-18(15)25-13-5-3-10-6-12(19)4-2-11(10)7-13/h2-7,14-18,21,23-24H,8H2,1H3,(H,20,22)/t14-,15+,16+,17-,18+/m0/s1
InChIKeyXCLZKJDWMYDYOK-OBVSXPTNSA-N
MW426.26 g/mol
LogP0.92
Rot. Bonds4

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

N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 94826479) has the molecular formula C18H20BrNO6 and a molecular weight of 426.26 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID94826479
Molecular FormulaC18H20BrNO6
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC NameN-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2ccc3cc(Br)ccc3c2)O[C@@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20BrNO6/c1-9(22)20-15-17(24)16(23)14(8-21)26-18(15)25-13-5-3-10-6-12(19)4-2-11(10)7-13/h2-7,14-18,21,23-24H,8H2,1H3,(H,20,22)/t14-,15+,16+,17-,18+/m0/s1
InChIKeyXCLZKJDWMYDYOK-OBVSXPTNSA-N
XLogP0.92
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
(2S,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6572881
(2R,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078524
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 94826479) is N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](Oc2ccc3cc(Br)ccc3c2)O[C@@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is XCLZKJDWMYDYOK-OBVSXPTNSA-N. The full InChI is InChI=1S/C18H20BrNO6/c1-9(22)20-15-17(24)16(23)14(8-21)26-18(15)25-13-5-3-10-6-12(19)4-2-11(10)7-13/h2-7,14-18,21,23-24H,8H2,1H3,(H,20,22)/t14-,15+,16+,17-,18+/m0/s1.
What are the key properties of N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 426.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 94826479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).