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

C15H19ClO9 — CID 171394535

IUPAC(2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](OCC(O)COc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19ClO9/c16-7-1-3-9(4-2-7)23-5-8(17)6-24-15-12(20)10(18)11(19)13(25-15)14(21)22/h1-4,8,10-13,15,17-20H,5-6H2,(H,21,22)/t8?,10-,11-,12+,13-,15+/m0/s1
InChIKeyLGVZKEDZKVAXHY-AEIUROHVSA-N
MW378.76 g/mol
LogP-1.01
Rot. Bonds7

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

(2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171394535) has the molecular formula C15H19ClO9 and a molecular weight of 378.76 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171394535
Molecular FormulaC15H19ClO9
Molecular Weight378.76 g/mol
Exact Mass378.07
IUPAC Name(2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](OCC(O)COc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19ClO9/c16-7-1-3-9(4-2-7)23-5-8(17)6-24-15-12(20)10(18)11(19)13(25-15)14(21)22/h1-4,8,10-13,15,17-20H,5-6H2,(H,21,22)/t8?,10-,11-,12+,13-,15+/m0/s1
InChIKeyLGVZKEDZKVAXHY-AEIUROHVSA-N
XLogP-1.01
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171394535) is (2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](OCC(O)COc2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is LGVZKEDZKVAXHY-AEIUROHVSA-N. The full InChI is InChI=1S/C15H19ClO9/c16-7-1-3-9(4-2-7)23-5-8(17)6-24-15-12(20)10(18)11(19)13(25-15)14(21)22/h1-4,8,10-13,15,17-20H,5-6H2,(H,21,22)/t8?,10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 378.76 g/mol, XLogP of -1.01, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[3-(4-chlorophenoxy)-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171394535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).