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

C14H17BrO7 — CID 170073095

IUPAC(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](OCCc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H17BrO7/c15-8-3-1-7(2-4-8)5-6-21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
InChIKeyGLFVQNNOJWAGDP-BYNIDDHOSA-N
MW377.19 g/mol
LogP-0.10
Rot. Bonds5

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

(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170073095) has the molecular formula C14H17BrO7 and a molecular weight of 377.19 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID170073095
Molecular FormulaC14H17BrO7
Molecular Weight377.19 g/mol
Exact Mass376.02
IUPAC Name(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](OCCc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H17BrO7/c15-8-3-1-7(2-4-8)5-6-21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
InChIKeyGLFVQNNOJWAGDP-BYNIDDHOSA-N
XLogP-0.10
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170073095) is (2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](OCCc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GLFVQNNOJWAGDP-BYNIDDHOSA-N. The full InChI is InChI=1S/C14H17BrO7/c15-8-3-1-7(2-4-8)5-6-21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14,16-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 377.19 g/mol, XLogP of -0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170073095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).