(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C17H21NO10 — CID 163663105

IUPAC(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)Nc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H21NO10/c1-7(19)18-10-5-9(6-26-8(2)20)3-4-11(10)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h3-5,12-15,17,21-23H,6H2,1-2H3,(H,18,19)(H,24,25)/t12-,13?,14+,15-,17+/m0/s1
InChIKeyIWBQNYBTUMVNFC-WKBUFOPNSA-N
MW399.35 g/mol
LogP-1.02
Rot. Bonds6

About (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163663105) has the molecular formula C17H21NO10 and a molecular weight of 399.35 g/mol. Its IUPAC name is (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163663105
Molecular FormulaC17H21NO10
Molecular Weight399.35 g/mol
Exact Mass399.12
IUPAC Name(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)Nc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H21NO10/c1-7(19)18-10-5-9(6-26-8(2)20)3-4-11(10)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h3-5,12-15,17,21-23H,6H2,1-2H3,(H,18,19)(H,24,25)/t12-,13?,14+,15-,17+/m0/s1
InChIKeyIWBQNYBTUMVNFC-WKBUFOPNSA-N
XLogP-1.02
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155043289
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
(2S,3S,4S,5R,6S)-6-[2-acetamido-4-[[ethyl(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122615073
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2-aminooxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138650520
(2S,3S,4S,5R,6S)-6-[2-(butanoylamino)-4-[1-(4-methylpenta-1,3-dien-2-ylamino)ethenoxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163935368
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 159315190
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162024797
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
CID 144921601

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163663105) is (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)Nc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IWBQNYBTUMVNFC-WKBUFOPNSA-N. The full InChI is InChI=1S/C17H21NO10/c1-7(19)18-10-5-9(6-26-8(2)20)3-4-11(10)27-17-14(23)12(21)13(22)15(28-17)16(24)25/h3-5,12-15,17,21-23H,6H2,1-2H3,(H,18,19)(H,24,25)/t12-,13?,14+,15-,17+/m0/s1.
What are the key properties of (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 399.35 g/mol, XLogP of -1.02, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163663105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).