(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane

C20H33NO8 — CID 144921601

IUPAC(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
SMILESCC.CC.CNc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C16H21NO8.2C2H6/c1-8(18)23-7-9-3-4-12(10(5-9)17-2)24-16-14(20)11(19)6-13(25-16)15(21)22;2*1-2/h3-5,11,13-14,16-17,19-20H,6-7H2,1-2H3,(H,21,22);2*1-2H3/t11-,13-,14+,16+;;/m0../s1
InChIKeyQLSLOORMOZYIJG-NTQMWIDQSA-N
MW415.48 g/mol
LogP2.14
Rot. Bonds6

About (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane

(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane (PubChem CID 144921601) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane.

Molecular Properties

Compound Name(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
PubChem CID144921601
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Name(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
SMILESCC.CC.CNc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C16H21NO8.2C2H6/c1-8(18)23-7-9-3-4-12(10(5-9)17-2)24-16-14(20)11(19)6-13(25-16)15(21)22;2*1-2/h3-5,11,13-14,16-17,19-20H,6-7H2,1-2H3,(H,21,22);2*1-2H3/t11-,13-,14+,16+;;/m0../s1
InChIKeyQLSLOORMOZYIJG-NTQMWIDQSA-N
XLogP2.14
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane with MolForge

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Related Compounds

(5R)-6-[4-(acetyloxymethyl)-2-[3-[6-(ethenylsulfanylamino)hexanoylamino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
CID 145416654
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[(3-ethoxy-3-methylbutyl)carbamoyl]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 167163062
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
[3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate
CID 166906862
(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid
CID 155002906
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid
CID 178085960
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2-aminooxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138650520
2-[4-ethyl-2-(methylamino)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145396390

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane?
The IUPAC name of (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane (CID 144921601) is (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane.
What is the SMILES notation for (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane?
The canonical SMILES for (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane is CC.CC.CNc1cc(COC(C)=O)ccc1O[C@@H]1O[C@H](C(=O)O)C[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane?
The InChIKey is QLSLOORMOZYIJG-NTQMWIDQSA-N. The full InChI is InChI=1S/C16H21NO8.2C2H6/c1-8(18)23-7-9-3-4-12(10(5-9)17-2)24-16-14(20)11(19)6-13(25-16)15(21)22;2*1-2/h3-5,11,13-14,16-17,19-20H,6-7H2,1-2H3,(H,21,22);2*1-2H3/t11-,13-,14+,16+;;/m0../s1.
What are the key properties of (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane?
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane has a molecular weight of 415.48 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane is sourced from PubChem (CID 144921601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).