(2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid

C6H9BrO6 — CID 100973865

IUPAC(2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Br)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H9BrO6/c7-5-3(10)1(8)2(9)4(13-5)6(11)12/h1-5,8-10H,(H,11,12)/t1-,2-,3+,4-,5+/m0/s1
InChIKeyZPDVCCQIUSUHKA-CIOUUCGESA-N
MW257.04 g/mol
LogP-1.73
Rot. Bonds1

About (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 100973865) has the molecular formula C6H9BrO6 and a molecular weight of 257.04 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID100973865
Molecular FormulaC6H9BrO6
Molecular Weight257.04 g/mol
Exact Mass255.96
IUPAC Name(2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Br)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H9BrO6/c7-5-3(10)1(8)2(9)4(13-5)6(11)12/h1-5,8-10H,(H,11,12)/t1-,2-,3+,4-,5+/m0/s1
InChIKeyZPDVCCQIUSUHKA-CIOUUCGESA-N
XLogP-1.73
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.04
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 100973865) is (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Br)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZPDVCCQIUSUHKA-CIOUUCGESA-N. The full InChI is InChI=1S/C6H9BrO6/c7-5-3(10)1(8)2(9)4(13-5)6(11)12/h1-5,8-10H,(H,11,12)/t1-,2-,3+,4-,5+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 257.04 g/mol, XLogP of -1.73, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 100973865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).