3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one

C12H13BrO4 — CID 102948579

IUPAC3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one
SMILESC[C@@H](O)c1ccc(Br)cc1OC1CCOC1=O
InChIInChI=1S/C12H13BrO4/c1-7(14)9-3-2-8(13)6-11(9)17-10-4-5-16-12(10)15/h2-3,6-7,10,14H,4-5H2,1H3/t7-,10?/m1/s1
InChIKeyBFZLHAFTBYVCBZ-PVSHWOEXSA-N
MW301.14 g/mol
LogP2.20
Rot. Bonds3

About 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one

3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one (PubChem CID 102948579) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one
PubChem CID102948579
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one
SMILESC[C@@H](O)c1ccc(Br)cc1OC1CCOC1=O
InChIInChI=1S/C12H13BrO4/c1-7(14)9-3-2-8(13)6-11(9)17-10-4-5-16-12(10)15/h2-3,6-7,10,14H,4-5H2,1H3/t7-,10?/m1/s1
InChIKeyBFZLHAFTBYVCBZ-PVSHWOEXSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]oxolan-2-one
CID 104890419
3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one
CID 55246108
3-[2-[(1R)-1-hydroxyethyl]naphthalen-1-yl]oxyoxolan-2-one
CID 63365343
1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135111
(1R)-1-[4-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 102948735
(1S)-1-[4-bromo-2-(2-cyclopropylethoxy)phenyl]ethanol
CID 102949240
(1R)-1-[4-bromo-2-(2-ethylcyclohexyl)oxyphenyl]ethanol
CID 102948860
1-[4-bromo-2-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]ethanol
CID 102948479
1-[4-bromo-2-(cyclopentylmethoxy)phenyl]ethanol
CID 102948328
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
3-[4-(2-hydroxypropyl)phenoxy]oxolan-2-one
CID 115496011
3-(2-fluoro-4-methylphenoxy)oxolan-2-one
CID 143191698

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one?
The IUPAC name of 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one (CID 102948579) is 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one?
The canonical SMILES for 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one is C[C@@H](O)c1ccc(Br)cc1OC1CCOC1=O.
What is the InChIKey of 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one?
The InChIKey is BFZLHAFTBYVCBZ-PVSHWOEXSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(14)9-3-2-8(13)6-11(9)17-10-4-5-16-12(10)15/h2-3,6-7,10,14H,4-5H2,1H3/t7-,10?/m1/s1.
What are the key properties of 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one?
3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one has a molecular weight of 301.14 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one is sourced from PubChem (CID 102948579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).