3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid

C20H18BrFO5 — CID 90962548

IUPAC3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1[C@H]1O[C@H](Br)[C@](C)(F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H18BrFO5/c1-11-13(9-6-10-14(11)17(23)24)15-16(20(2,22)19(21)26-15)27-18(25)12-7-4-3-5-8-12/h3-10,15-16,19H,1-2H3,(H,23,24)/t15-,16-,19+,20-/m1/s1
InChIKeyRKYJEPSUFVWBCJ-YAJHFMINSA-N
MW437.26 g/mol
LogP4.44
Rot. Bonds4

About 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid

3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid (PubChem CID 90962548) has the molecular formula C20H18BrFO5 and a molecular weight of 437.26 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid
PubChem CID90962548
Molecular FormulaC20H18BrFO5
Molecular Weight437.26 g/mol
Exact Mass436.03
IUPAC Name3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1[C@H]1O[C@H](Br)[C@](C)(F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H18BrFO5/c1-11-13(9-6-10-14(11)17(23)24)15-16(20(2,22)19(21)26-15)27-18(25)12-7-4-3-5-8-12/h3-10,15-16,19H,1-2H3,(H,23,24)/t15-,16-,19+,20-/m1/s1
InChIKeyRKYJEPSUFVWBCJ-YAJHFMINSA-N
XLogP4.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid (CID 90962548) is 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1[C@H]1O[C@H](Br)[C@](C)(F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid?
The InChIKey is RKYJEPSUFVWBCJ-YAJHFMINSA-N. The full InChI is InChI=1S/C20H18BrFO5/c1-11-13(9-6-10-14(11)17(23)24)15-16(20(2,22)19(21)26-15)27-18(25)12-7-4-3-5-8-12/h3-10,15-16,19H,1-2H3,(H,23,24)/t15-,16-,19+,20-/m1/s1.
What are the key properties of 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid?
3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid has a molecular weight of 437.26 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 90962548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).