(3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H19ClO9 — CID 46781046

IUPAC(3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)O[C@H]1OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19ClO9/c1-16(2,26-8-5-3-7(17)4-6-8)15(23)25-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-6,9-12,14,18-20H,1-2H3,(H,21,22)/t9-,10-,11-,12?,14-/m1/s1
InChIKeyLCJVUUVMVSSIGZ-VEBUNCRRSA-N
MW390.77 g/mol
LogP-0.07
Rot. Bonds5

About (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 46781046) has the molecular formula C16H19ClO9 and a molecular weight of 390.77 g/mol. Its IUPAC name is (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID46781046
Molecular FormulaC16H19ClO9
Molecular Weight390.77 g/mol
Exact Mass390.07
IUPAC Name(3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)O[C@H]1OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19ClO9/c1-16(2,26-8-5-3-7(17)4-6-8)15(23)25-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-6,9-12,14,18-20H,1-2H3,(H,21,22)/t9-,10-,11-,12?,14-/m1/s1
InChIKeyLCJVUUVMVSSIGZ-VEBUNCRRSA-N
XLogP-0.07
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 46781046) is (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)O[C@H]1OC(C(=O)O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LCJVUUVMVSSIGZ-VEBUNCRRSA-N. The full InChI is InChI=1S/C16H19ClO9/c1-16(2,26-8-5-3-7(17)4-6-8)15(23)25-14-11(20)9(18)10(19)12(24-14)13(21)22/h3-6,9-12,14,18-20H,1-2H3,(H,21,22)/t9-,10-,11-,12?,14-/m1/s1.
What are the key properties of (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 390.77 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46781046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).