4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid

C19H19ClO8 — CID 118180536

IUPAC4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(O[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)c(Cl)c2)cc1
InChIInChI=1S/C19H19ClO8/c20-12-7-11(9-1-3-10(4-2-9)18(25)26)5-6-13(12)27-19-17(24)16(23)15(22)14(8-21)28-19/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14?,15-,16?,17-,19+/m1/s1
InChIKeyGRWYYZUQOKZFOB-NXDYUUGOSA-N
MW410.81 g/mol
LogP0.88
Rot. Bonds5

About 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid

4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid (PubChem CID 118180536) has the molecular formula C19H19ClO8 and a molecular weight of 410.81 g/mol. Its IUPAC name is 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
PubChem CID118180536
Molecular FormulaC19H19ClO8
Molecular Weight410.81 g/mol
Exact Mass410.08
IUPAC Name4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(O[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)c(Cl)c2)cc1
InChIInChI=1S/C19H19ClO8/c20-12-7-11(9-1-3-10(4-2-9)18(25)26)5-6-13(12)27-19-17(24)16(23)15(22)14(8-21)28-19/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14?,15-,16?,17-,19+/m1/s1
InChIKeyGRWYYZUQOKZFOB-NXDYUUGOSA-N
XLogP0.88
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[3-cyclopropyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 71466804
4-[3-chloro-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 53251475
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074366
3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
methyl 4-[4-chloro-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 118180539
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67255706
methyl 4-[3,5-dichloro-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 70933925

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
The IUPAC name of 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid (CID 118180536) is 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(O[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)c(Cl)c2)cc1.
What is the InChIKey of 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
The InChIKey is GRWYYZUQOKZFOB-NXDYUUGOSA-N. The full InChI is InChI=1S/C19H19ClO8/c20-12-7-11(9-1-3-10(4-2-9)18(25)26)5-6-13(12)27-19-17(24)16(23)15(22)14(8-21)28-19/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14?,15-,16?,17-,19+/m1/s1.
What are the key properties of 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid has a molecular weight of 410.81 g/mol, XLogP of 0.88, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid is sourced from PubChem (CID 118180536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).