(2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid

C20H29NO10 — CID 166778062

IUPAC(2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCNCCOCCOc1cc(OC2CC(O)[C@H](O)[C@@H](C(=O)O)O2)ccc1COC(C)=O
InChIInChI=1S/C20H29NO10/c1-12(22)29-11-13-3-4-14(9-16(13)28-8-7-27-6-5-21-2)30-17-10-15(23)18(24)19(31-17)20(25)26/h3-4,9,15,17-19,21,23-24H,5-8,10-11H2,1-2H3,(H,25,26)/t15?,17?,18-,19-/m0/s1
InChIKeyIVUWPGAXSQPHJN-FYOYPEGLSA-N
MW443.45 g/mol
LogP-0.34
Rot. Bonds12

About (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 166778062) has the molecular formula C20H29NO10 and a molecular weight of 443.45 g/mol. Its IUPAC name is (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID166778062
Molecular FormulaC20H29NO10
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name(2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCNCCOCCOc1cc(OC2CC(O)[C@H](O)[C@@H](C(=O)O)O2)ccc1COC(C)=O
InChIInChI=1S/C20H29NO10/c1-12(22)29-11-13-3-4-14(9-16(13)28-8-7-27-6-5-21-2)30-17-10-15(23)18(24)19(31-17)20(25)26/h3-4,9,15,17-19,21,23-24H,5-8,10-11H2,1-2H3,(H,25,26)/t15?,17?,18-,19-/m0/s1
InChIKeyIVUWPGAXSQPHJN-FYOYPEGLSA-N
XLogP-0.34
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-(hexanoylamino)ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 167244900
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 121390486
6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 146428303
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138578191
6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166923183
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[2-[2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 121390574
6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
CID 145416134
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 121390446
6-[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166966452
[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate
CID 166778102
(3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-3-[2-[2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138645619
acetylene;6-[2-(acetyloxymethyl)-5-[2-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
CID 145098407

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 166778062) is (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid is CNCCOCCOc1cc(OC2CC(O)[C@H](O)[C@@H](C(=O)O)O2)ccc1COC(C)=O.
What is the InChIKey of (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is IVUWPGAXSQPHJN-FYOYPEGLSA-N. The full InChI is InChI=1S/C20H29NO10/c1-12(22)29-11-13-3-4-14(9-16(13)28-8-7-27-6-5-21-2)30-17-10-15(23)18(24)19(31-17)20(25)26/h3-4,9,15,17-19,21,23-24H,5-8,10-11H2,1-2H3,(H,25,26)/t15?,17?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid?
(2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 443.45 g/mol, XLogP of -0.34, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166778062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).