1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid

C16H16O8 — CID 146116161

IUPAC1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O
InChIInChI=1S/C16H16O8/c17-10-6-23-16(14(20)13(10)19)24-11-5-9(15(21)22)12(18)8-4-2-1-3-7(8)11/h1-5,10,13-14,16-20H,6H2,(H,21,22)/t10-,13+,14-,16+/m1/s1
InChIKeyGHXYYEIFZJTLLF-FTOGJNOLSA-N
MW336.30 g/mol
LogP0.06
Rot. Bonds3

About 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid

1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid (PubChem CID 146116161) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid
PubChem CID146116161
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O
InChIInChI=1S/C16H16O8/c17-10-6-23-16(14(20)13(10)19)24-11-5-9(15(21)22)12(18)8-4-2-1-3-7(8)11/h1-5,10,13-14,16-20H,6H2,(H,21,22)/t10-,13+,14-,16+/m1/s1
InChIKeyGHXYYEIFZJTLLF-FTOGJNOLSA-N
XLogP0.06
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-(3-hydroxynaphthalen-2-yl)oxyoxane-3,4,5-triol
CID 11173848
(2S,4S,5R)-2-(4-(18F)fluoronaphthalen-1-yl)oxyoxane-3,4,5-triol
CID 164817617
(2R)-2-phenoxyoxolane-3,4-diol
CID 18658260
(2S,3R,4R,5S)-2-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 758005
(2S,3R,4R,5R)-2-(2-chlorophenoxy)oxane-3,4,5-triol
CID 7078165
3,5-dimethoxy-4-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid
CID 162891534
1-hydroxy-4-(2-methoxyethoxy)naphthalene-2-carboxylic acid
CID 23464074
(3S,4R,5R)-2-[4-(1,3-benzodioxol-5-yl)naphthalen-1-yl]oxyoxane-3,4,5-triol
CID 139488858
4-benzoyl-1-hydroxynaphthalene-2-carboxylic acid
CID 154089670
[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl] benzoate
CID 70302229
1-hydroxy-4-[2-(4-methylphenoxy)ethoxy]naphthalene-2-carboxylic acid
CID 54339362
3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzo[c]chromen-6-one
CID 11551913

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid?
The IUPAC name of 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid (CID 146116161) is 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid is O=C(O)c1cc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O.
What is the InChIKey of 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid?
The InChIKey is GHXYYEIFZJTLLF-FTOGJNOLSA-N. The full InChI is InChI=1S/C16H16O8/c17-10-6-23-16(14(20)13(10)19)24-11-5-9(15(21)22)12(18)8-4-2-1-3-7(8)11/h1-5,10,13-14,16-20H,6H2,(H,21,22)/t10-,13+,14-,16+/m1/s1.
What are the key properties of 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid?
1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid has a molecular weight of 336.30 g/mol, XLogP of 0.06, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 146116161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).