6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid

C17H18O8 — CID 67748332

IUPAC6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]3O)ccc2c1
InChIInChI=1S/C17H18O8/c18-7-12-13(19)14(20)15(17(23)25-12)24-11-4-3-8-5-10(16(21)22)2-1-9(8)6-11/h1-6,12-15,17-20,23H,7H2,(H,21,22)/t12-,13+,14+,15-,17-/m1/s1
InChIKeyTXGGSEXVTZTFAK-RUCLQGLUSA-N
MW350.32 g/mol
LogP-0.28
Rot. Bonds4

About 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid

6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid (PubChem CID 67748332) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid
PubChem CID67748332
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]3O)ccc2c1
InChIInChI=1S/C17H18O8/c18-7-12-13(19)14(20)15(17(23)25-12)24-11-4-3-8-5-10(16(21)22)2-1-9(8)6-11/h1-6,12-15,17-20,23H,7H2,(H,21,22)/t12-,13+,14+,15-,17-/m1/s1
InChIKeyTXGGSEXVTZTFAK-RUCLQGLUSA-N
XLogP-0.28
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-(4-phenylphenoxy)oxane-2,4,5-triol
CID 71077860
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-methylphenoxy)oxane-2,4,5-triol
CID 21128476
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone
CID 87815655
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(3-hydroxynaphthalen-2-yl)oxyoxane-2,4,5-triol
CID 67748326
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2R,3R,4S,5R,6R)-3-anthracen-1-yloxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 87681257
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid?
The IUPAC name of 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid (CID 67748332) is 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]3O)ccc2c1.
What is the InChIKey of 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid?
The InChIKey is TXGGSEXVTZTFAK-RUCLQGLUSA-N. The full InChI is InChI=1S/C17H18O8/c18-7-12-13(19)14(20)15(17(23)25-12)24-11-4-3-8-5-10(16(21)22)2-1-9(8)6-11/h1-6,12-15,17-20,23H,7H2,(H,21,22)/t12-,13+,14+,15-,17-/m1/s1.
What are the key properties of 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid?
6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid has a molecular weight of 350.32 g/mol, XLogP of -0.28, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 67748332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).