(2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C20H19NO9 — CID 169433544

IUPAC(2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CO)c2)cc1
InChIInChI=1S/C20H19NO9/c21-8-10-1-3-12(4-2-10)28-13-5-6-14(11(7-13)9-22)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h1-7,15-18,20,22-25H,9H2,(H,26,27)/t15-,16-,17+,18-,20?/m0/s1
InChIKeyZVDSBNLBNCFSEY-BCHVZBRRSA-N
MW417.37 g/mol
LogP0.11
Rot. Bonds6

About (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169433544) has the molecular formula C20H19NO9 and a molecular weight of 417.37 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID169433544
Molecular FormulaC20H19NO9
Molecular Weight417.37 g/mol
Exact Mass417.11
IUPAC Name(2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CO)c2)cc1
InChIInChI=1S/C20H19NO9/c21-8-10-1-3-12(4-2-10)28-13-5-6-14(11(7-13)9-22)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h1-7,15-18,20,22-25H,9H2,(H,26,27)/t15-,16-,17+,18-,20?/m0/s1
InChIKeyZVDSBNLBNCFSEY-BCHVZBRRSA-N
XLogP0.11
TPSA169.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169433544) is (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is N#Cc1ccc(Oc2ccc(OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(CO)c2)cc1.
What is the InChIKey of (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZVDSBNLBNCFSEY-BCHVZBRRSA-N. The full InChI is InChI=1S/C20H19NO9/c21-8-10-1-3-12(4-2-10)28-13-5-6-14(11(7-13)9-22)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h1-7,15-18,20,22-25H,9H2,(H,26,27)/t15-,16-,17+,18-,20?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 417.37 g/mol, XLogP of 0.11, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[4-(4-cyanophenoxy)-2-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169433544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).