(1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol

C6H9BrO4 — CID 15318263

IUPAC(1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol
SMILESO[C@@H]1[C@@H](O)[C@H](O)C(Br)=C[C@H]1O
InChIInChI=1S/C6H9BrO4/c7-2-1-3(8)5(10)6(11)4(2)9/h1,3-6,8-11H/t3-,4-,5+,6+/m1/s1
InChIKeyAGYFAAMKMRARQB-ZXXMMSQZSA-N
MW225.04 g/mol
LogP-1.28
Rot. Bonds

About (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol

(1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol (PubChem CID 15318263) has the molecular formula C6H9BrO4 and a molecular weight of 225.04 g/mol. Its IUPAC name is (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol
PubChem CID15318263
Molecular FormulaC6H9BrO4
Molecular Weight225.04 g/mol
Exact Mass223.97
IUPAC Name(1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol
SMILESO[C@@H]1[C@@H](O)[C@H](O)C(Br)=C[C@H]1O
InChIInChI=1S/C6H9BrO4/c7-2-1-3(8)5(10)6(11)4(2)9/h1,3-6,8-11H/t3-,4-,5+,6+/m1/s1
InChIKeyAGYFAAMKMRARQB-ZXXMMSQZSA-N
XLogP-1.28
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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(1R,2R,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
CID 76900348
(2R,3R,4aS,5R,8R,8aS)-6-bromo-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxine-5,8-diol
CID 132941367
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CID 14292143
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CID 12740385
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(3R,4S)-3,4,5-trihydroxycyclohexene-1-carbaldehyde
CID 89165205
(3R,4R,5S,6R)-cyclohexene-1,2,3,4,5,6-hexol
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol (CID 15318263) is (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol is O[C@@H]1[C@@H](O)[C@H](O)C(Br)=C[C@H]1O.
What is the InChIKey of (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol?
The InChIKey is AGYFAAMKMRARQB-ZXXMMSQZSA-N. The full InChI is InChI=1S/C6H9BrO4/c7-2-1-3(8)5(10)6(11)4(2)9/h1,3-6,8-11H/t3-,4-,5+,6+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol?
(1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol has a molecular weight of 225.04 g/mol, XLogP of -1.28, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-5-bromocyclohex-5-ene-1,2,3,4-tetrol is sourced from PubChem (CID 15318263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).