(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid

C15H20O9 — CID 162641362

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cc(CCO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O9/c1-22-9-6-7(4-5-16)2-3-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-3,6,10-13,15-19H,4-5H2,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1/i1D3
InChIKeyFPHRLHBSOJUFOE-ASEKTBJKSA-N
MW347.33 g/mol
LogP-1.50
Rot. Bonds7

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid (PubChem CID 162641362) has the molecular formula C15H20O9 and a molecular weight of 347.33 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid
PubChem CID162641362
Molecular FormulaC15H20O9
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])Oc1cc(CCO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H20O9/c1-22-9-6-7(4-5-16)2-3-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-3,6,10-13,15-19H,4-5H2,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1/i1D3
InChIKeyFPHRLHBSOJUFOE-ASEKTBJKSA-N
XLogP-1.50
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S,4S,5R,6S)-6-[4-[(2S)-2-amino-2-carboxyethyl]-2-(trideuteriomethoxy)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162641343
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
CID 102186808
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-4-[4-[(2R,3S,4R,5R,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 78318554
3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
CID 123880444
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(2S,3S,4S,5R,6S)-6-[4-[4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381460
(2S,3S,4S,5R,6S)-6-[2-acetyl-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167248356
(3S,4S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162806029
(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381478
CID 176697532
CID 176697532

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid (CID 162641362) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid is [2H]C([2H])([2H])Oc1cc(CCO)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid?
The InChIKey is FPHRLHBSOJUFOE-ASEKTBJKSA-N. The full InChI is InChI=1S/C15H20O9/c1-22-9-6-7(4-5-16)2-3-8(9)23-15-12(19)10(17)11(18)13(24-15)14(20)21/h2-3,6,10-13,15-19H,4-5H2,1H3,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1/i1D3.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of -1.50, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 162641362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).