(5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one

C6H7BrO5 — CID 131724770

IUPAC(5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one
SMILESC[C@H](O)[C@@]1(Br)OC(=O)C(O)=C1O
InChIInChI=1S/C6H7BrO5/c1-2(8)6(7)4(10)3(9)5(11)12-6/h2,8-10H,1H3/t2-,6+/m0/s1
InChIKeyYMOKUFVJGLVTQG-LBNWCAIBSA-N
MW239.02 g/mol
LogP0.34
Rot. Bonds1

About (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one

(5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one (PubChem CID 131724770) has the molecular formula C6H7BrO5 and a molecular weight of 239.02 g/mol. Its IUPAC name is (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one.

Molecular Properties

Compound Name(5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one
PubChem CID131724770
Molecular FormulaC6H7BrO5
Molecular Weight239.02 g/mol
Exact Mass237.95
IUPAC Name(5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one
SMILESC[C@H](O)[C@@]1(Br)OC(=O)C(O)=C1O
InChIInChI=1S/C6H7BrO5/c1-2(8)6(7)4(10)3(9)5(11)12-6/h2,8-10H,1H3/t2-,6+/m0/s1
InChIKeyYMOKUFVJGLVTQG-LBNWCAIBSA-N
XLogP0.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 50.34
H-Bond Donors ≤ 53
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 (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one?
The IUPAC name of (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one (CID 131724770) is (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one.
What is the SMILES notation for (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one?
The canonical SMILES for (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one is C[C@H](O)[C@@]1(Br)OC(=O)C(O)=C1O.
What is the InChIKey of (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one?
The InChIKey is YMOKUFVJGLVTQG-LBNWCAIBSA-N. The full InChI is InChI=1S/C6H7BrO5/c1-2(8)6(7)4(10)3(9)5(11)12-6/h2,8-10H,1H3/t2-,6+/m0/s1.
What are the key properties of (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one?
(5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one has a molecular weight of 239.02 g/mol, XLogP of 0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-bromo-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]furan-2-one is sourced from PubChem (CID 131724770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).