(3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol

C26H43Br2FO12 — CID 160636217

IUPAC(3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
SMILESCC[C@H]1OC(=O)[C@@H](Br)[C@H]1C.CC[C@H]1OC(=O)[C@@H](O)[C@H]1C.CC[C@H]1OC(=O)[C@@](F)(Br)[C@H]1C.OC[C@H]1OC(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H10BrFO2.C7H11BrO2.C7H12O3.C5H10O5/c1-3-5-4(2)7(8,9)6(10)11-5;2*1-3-5-4(2)6(8)7(9)10-5;6-1-2-3(7)4(8)5(9)10-2/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3;4-6,8H,3H2,1-2H3;2-9H,1H2/t4-,5+,7+;2*4-,5+,6-;2-,3+,4+,5?/m0001/s1
InChIKeyRIOLGJLUUBXMGG-ZNNOWXELSA-N
MW726.42 g/mol
LogP1.48
Rot. Bonds4

About (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol

(3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol (PubChem CID 160636217) has the molecular formula C26H43Br2FO12 and a molecular weight of 726.42 g/mol. Its IUPAC name is (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
PubChem CID160636217
Molecular FormulaC26H43Br2FO12
Molecular Weight726.42 g/mol
Exact Mass724.11
IUPAC Name(3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
SMILESCC[C@H]1OC(=O)[C@@H](Br)[C@H]1C.CC[C@H]1OC(=O)[C@@H](O)[C@H]1C.CC[C@H]1OC(=O)[C@@](F)(Br)[C@H]1C.OC[C@H]1OC(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H10BrFO2.C7H11BrO2.C7H12O3.C5H10O5/c1-3-5-4(2)7(8,9)6(10)11-5;2*1-3-5-4(2)6(8)7(9)10-5;6-1-2-3(7)4(8)5(9)10-2/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3;4-6,8H,3H2,1-2H3;2-9H,1H2/t4-,5+,7+;2*4-,5+,6-;2-,3+,4+,5?/m0001/s1
InChIKeyRIOLGJLUUBXMGG-ZNNOWXELSA-N
XLogP1.48
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.42
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
CID 170836452
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 148905339
ethanol;(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 167433871
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3S,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-one
CID 118423800
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(4S,5R)-6-(hydroxymethyl)-3-methyloxane-2,4,5-triol
CID 90196477
(4R,6R)-6-(hydroxymethyl)-3-methyloxane-2,4,5-triol
CID 163424512
(2R,5S)-6-ethyloxane-2,3,4,5-tetrol
CID 163614233

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?
The IUPAC name of (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol (CID 160636217) is (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol.
What is the SMILES notation for (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?
The canonical SMILES for (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol is CC[C@H]1OC(=O)[C@@H](Br)[C@H]1C.CC[C@H]1OC(=O)[C@@H](O)[C@H]1C.CC[C@H]1OC(=O)[C@@](F)(Br)[C@H]1C.OC[C@H]1OC(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?
The InChIKey is RIOLGJLUUBXMGG-ZNNOWXELSA-N. The full InChI is InChI=1S/C7H10BrFO2.C7H11BrO2.C7H12O3.C5H10O5/c1-3-5-4(2)7(8,9)6(10)11-5;2*1-3-5-4(2)6(8)7(9)10-5;6-1-2-3(7)4(8)5(9)10-2/h4-5H,3H2,1-2H3;4-6H,3H2,1-2H3;4-6,8H,3H2,1-2H3;2-9H,1H2/t4-,5+,7+;2*4-,5+,6-;2-,3+,4+,5?/m0001/s1.
What are the key properties of (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?
(3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol has a molecular weight of 726.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-bromo-5-ethyl-3-fluoro-4-methyloxolan-2-one;(3S,4S,5R)-3-bromo-5-ethyl-4-methyloxolan-2-one;(3S,4R,5R)-5-ethyl-3-hydroxy-4-methyloxolan-2-one;(3S,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol is sourced from PubChem (CID 160636217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).