(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

C7H11BrO5 — CID 167530879

IUPAC(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
SMILESOCC1=C(Br)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1
InChIKeyFJUNXCSYOUCSRK-BWBBJGPYSA-N
MW255.06 g/mol
LogP-1.92
Rot. Bonds1

About (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol (PubChem CID 167530879) has the molecular formula C7H11BrO5 and a molecular weight of 255.06 g/mol. Its IUPAC name is (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
PubChem CID167530879
Molecular FormulaC7H11BrO5
Molecular Weight255.06 g/mol
Exact Mass253.98
IUPAC Name(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
SMILESOCC1=C(Br)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1
InChIKeyFJUNXCSYOUCSRK-BWBBJGPYSA-N
XLogP-1.92
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.06
LogP ≤ 5-1.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol (CID 167530879) is (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol is OCC1=C(Br)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
The InChIKey is FJUNXCSYOUCSRK-BWBBJGPYSA-N. The full InChI is InChI=1S/C7H11BrO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h4-7,9-13H,1H2/t4-,5+,6+,7+/m1/s1.
What are the key properties of (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol?
(1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol has a molecular weight of 255.06 g/mol, XLogP of -1.92, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-5-bromo-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol is sourced from PubChem (CID 167530879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).