[(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate

C20H23NO7 — CID 124744758

IUPAC[(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate
SMILESCC(=O)N[C@@H]1[C@H](Oc2cccc3ccccc23)O[C@H](CO)[C@@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C20H23NO7/c1-11(23)21-17-19(26-12(2)24)18(25)16(10-22)28-20(17)27-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16-20,22,25H,10H2,1-2H3,(H,21,23)/t16-,17+,18-,19+,20-/m1/s1
InChIKeyBLLDREJCXJOWEZ-UJMXGEILSA-N
MW389.40 g/mol
LogP0.73
Rot. Bonds5

About [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate

[(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate (PubChem CID 124744758) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate
PubChem CID124744758
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate
SMILESCC(=O)N[C@@H]1[C@H](Oc2cccc3ccccc23)O[C@H](CO)[C@@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C20H23NO7/c1-11(23)21-17-19(26-12(2)24)18(25)16(10-22)28-20(17)27-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16-20,22,25H,10H2,1-2H3,(H,21,23)/t16-,17+,18-,19+,20-/m1/s1
InChIKeyBLLDREJCXJOWEZ-UJMXGEILSA-N
XLogP0.73
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxan-4-yl] acetate
CID 102536824
[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl] acetate
CID 14775022
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-naphthalen-1-yloxyoxan-2-yl] hydrogen sulfate
CID 5271709
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
N-[(2S,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate (CID 124744758) is [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate is CC(=O)N[C@@H]1[C@H](Oc2cccc3ccccc23)O[C@H](CO)[C@@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate?
The InChIKey is BLLDREJCXJOWEZ-UJMXGEILSA-N. The full InChI is InChI=1S/C20H23NO7/c1-11(23)21-17-19(26-12(2)24)18(25)16(10-22)28-20(17)27-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16-20,22,25H,10H2,1-2H3,(H,21,23)/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate?
[(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate has a molecular weight of 389.40 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxan-4-yl] acetate is sourced from PubChem (CID 124744758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).