(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid

C15H21NO7 — CID 155002906

IUPAC(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid
SMILESCNc1cc(COC)ccc1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1
InChIInChI=1S/C15H21NO7/c1-16-9-5-8(7-21-2)3-4-11(9)22-12-6-10(17)13(18)14(23-12)15(19)20/h3-5,10,12-14,16-18H,6-7H2,1-2H3,(H,19,20)/t10-,12-,13+,14+/m1/s1
InChIKeyDSJINJUUYVMDAC-ZZVYKPCYSA-N
MW327.33 g/mol
LogP0.17
Rot. Bonds6

About (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid

(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid (PubChem CID 155002906) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid
PubChem CID155002906
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid
SMILESCNc1cc(COC)ccc1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1
InChIInChI=1S/C15H21NO7/c1-16-9-5-8(7-21-2)3-4-11(9)22-12-6-10(17)13(18)14(23-12)15(19)20/h3-5,10,12-14,16-18H,6-7H2,1-2H3,(H,19,20)/t10-,12-,13+,14+/m1/s1
InChIKeyDSJINJUUYVMDAC-ZZVYKPCYSA-N
XLogP0.17
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid
CID 178085960
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305
(2S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(methylamino)phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid;ethane
CID 144921601
4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
CID 176680138
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
[3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate
CID 166906862
6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine
CID 171561437
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 129098470
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
(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-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid (CID 155002906) is (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid is CNc1cc(COC)ccc1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid?
The InChIKey is DSJINJUUYVMDAC-ZZVYKPCYSA-N. The full InChI is InChI=1S/C15H21NO7/c1-16-9-5-8(7-21-2)3-4-11(9)22-12-6-10(17)13(18)14(23-12)15(19)20/h3-5,10,12-14,16-18H,6-7H2,1-2H3,(H,19,20)/t10-,12-,13+,14+/m1/s1.
What are the key properties of (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid?
(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 155002906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).