(4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid

C26H36Cl2O19 — CID 142774561

IUPAC(4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1Cl)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H36Cl2O19/c27-7-1-2-10(8(28)3-7)45-23(24(41)42)20(38)19(37)16(34)13(31)9(30)5-43-25-22(40)18(36)15(33)12(47-25)6-44-26-21(39)17(35)14(32)11(4-29)46-26/h1-3,9,11-19,21-23,25-26,29-37,39-40H,4-6H2,(H,41,42)/t9-,11-,12-,13-,14-,15-,16+,17+,18+,19-,21-,22-,23?,25+,26+/m1/s1
InChIKeyKWGKIWUPFGPCJC-LXKCIJBCSA-N
MW723.46 g/mol
LogP-5.52
Rot. Bonds15

About (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid

(4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid (PubChem CID 142774561) has the molecular formula C26H36Cl2O19 and a molecular weight of 723.46 g/mol. Its IUPAC name is (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid.

Molecular Properties

Compound Name(4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid
PubChem CID142774561
Molecular FormulaC26H36Cl2O19
Molecular Weight723.46 g/mol
Exact Mass722.12
IUPAC Name(4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid
SMILESO=C(O)C(Oc1ccc(Cl)cc1Cl)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H36Cl2O19/c27-7-1-2-10(8(28)3-7)45-23(24(41)42)20(38)19(37)16(34)13(31)9(30)5-43-25-22(40)18(36)15(33)12(47-25)6-44-26-21(39)17(35)14(32)11(4-29)46-26/h1-3,9,11-19,21-23,25-26,29-37,39-40H,4-6H2,(H,41,42)/t9-,11-,12-,13-,14-,15-,16+,17+,18+,19-,21-,22-,23?,25+,26+/m1/s1
InChIKeyKWGKIWUPFGPCJC-LXKCIJBCSA-N
XLogP-5.52
TPSA323.05 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.46
LogP ≤ 5-5.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid?
The IUPAC name of (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid (CID 142774561) is (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid.
What is the SMILES notation for (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid?
The canonical SMILES for (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid is O=C(O)C(Oc1ccc(Cl)cc1Cl)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid?
The InChIKey is KWGKIWUPFGPCJC-LXKCIJBCSA-N. The full InChI is InChI=1S/C26H36Cl2O19/c27-7-1-2-10(8(28)3-7)45-23(24(41)42)20(38)19(37)16(34)13(31)9(30)5-43-25-22(40)18(36)15(33)12(47-25)6-44-26-21(39)17(35)14(32)11(4-29)46-26/h1-3,9,11-19,21-23,25-26,29-37,39-40H,4-6H2,(H,41,42)/t9-,11-,12-,13-,14-,15-,16+,17+,18+,19-,21-,22-,23?,25+,26+/m1/s1.
What are the key properties of (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid?
(4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid has a molecular weight of 723.46 g/mol, XLogP of -5.52, 15 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R)-2-(2,4-dichlorophenoxy)-4,5,6,7-tetrahydroxy-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoic acid is sourced from PubChem (CID 142774561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).