[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate

C19H17BrO5 — CID 70401992

IUPAC[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](Br)O1)c1ccccc1
InChIInChI=1S/C19H17BrO5/c20-17-16(25-19(22)14-9-5-2-6-10-14)11-15(24-17)12-23-18(21)13-7-3-1-4-8-13/h1-10,15-17H,11-12H2/t15-,16+,17-/m0/s1
InChIKeyCKHSEDONLCTVGA-BBWFWOEESA-N
MW405.24 g/mol
LogP3.58
Rot. Bonds5

About [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate

[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate (PubChem CID 70401992) has the molecular formula C19H17BrO5 and a molecular weight of 405.24 g/mol. Its IUPAC name is [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
PubChem CID70401992
Molecular FormulaC19H17BrO5
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](Br)O1)c1ccccc1
InChIInChI=1S/C19H17BrO5/c20-17-16(25-19(22)14-9-5-2-6-10-14)11-15(24-17)12-23-18(21)13-7-3-1-4-8-13/h1-10,15-17H,11-12H2/t15-,16+,17-/m0/s1
InChIKeyCKHSEDONLCTVGA-BBWFWOEESA-N
XLogP3.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
CID 71171088
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
CID 102148599
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540
[(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate
CID 144971594

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate (CID 70401992) is [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate is O=C(OC[C@@H]1C[C@@H](OC(=O)c2ccccc2)[C@@H](Br)O1)c1ccccc1.
What is the InChIKey of [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate?
The InChIKey is CKHSEDONLCTVGA-BBWFWOEESA-N. The full InChI is InChI=1S/C19H17BrO5/c20-17-16(25-19(22)14-9-5-2-6-10-14)11-15(24-17)12-23-18(21)13-7-3-1-4-8-13/h1-10,15-17H,11-12H2/t15-,16+,17-/m0/s1.
What are the key properties of [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate?
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate has a molecular weight of 405.24 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70401992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).