3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid

C16H22O8 — CID 91392045

IUPAC3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)c([C@@]2(O)CO[C@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C16H22O8/c1-23-10-4-2-9(3-5-13(18)19)11(6-10)16(22)8-24-12(7-17)14(20)15(16)21/h2,4,6,12,14-15,17,20-22H,3,5,7-8H2,1H3,(H,18,19)/t12-,14-,15+,16+/m1/s1
InChIKeyIRZMTCZSHZIRFR-OJLVUWQFSA-N
MW342.34 g/mol
LogP-0.99
Rot. Bonds6

About 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid

3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid (PubChem CID 91392045) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid
PubChem CID91392045
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid
SMILESCOc1ccc(CCC(=O)O)c([C@@]2(O)CO[C@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C16H22O8/c1-23-10-4-2-9(3-5-13(18)19)11(6-10)16(22)8-24-12(7-17)14(20)15(16)21/h2,4,6,12,14-15,17,20-22H,3,5,7-8H2,1H3,(H,18,19)/t12-,14-,15+,16+/m1/s1
InChIKeyIRZMTCZSHZIRFR-OJLVUWQFSA-N
XLogP-0.99
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 91074786
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
3-(4-methoxy-2-methylsulfonylphenyl)propanoic acid
CID 84806000
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
CID 117319605
4-[5-methoxy-2-(methylamino)phenyl]butanoic acid
CID 54536121
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
1-[(3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 18650344
3-(2,4-difluorophenyl)-1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 134708050
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
(4R,5S)-6-(hydroxymethyl)oxane-3,3,4,5-tetrol
CID 59927511

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid (CID 91392045) is 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid is COc1ccc(CCC(=O)O)c([C@@]2(O)CO[C@H](CO)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid?
The InChIKey is IRZMTCZSHZIRFR-OJLVUWQFSA-N. The full InChI is InChI=1S/C16H22O8/c1-23-10-4-2-9(3-5-13(18)19)11(6-10)16(22)8-24-12(7-17)14(20)15(16)21/h2,4,6,12,14-15,17,20-22H,3,5,7-8H2,1H3,(H,18,19)/t12-,14-,15+,16+/m1/s1.
What are the key properties of 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid?
3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid has a molecular weight of 342.34 g/mol, XLogP of -0.99, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 91392045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).