[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate

C20H16Br2O7 — CID 145100191

IUPAC[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
SMILESC[C@@]1(O)C(=O)O[C@H](COC(=O)c2ccc(Br)cc2)[C@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16Br2O7/c1-20(26)16(29-18(24)12-4-8-14(22)9-5-12)15(28-19(20)25)10-27-17(23)11-2-6-13(21)7-3-11/h2-9,15-16,26H,10H2,1H3/t15-,16-,20+/m1/s1
InChIKeyHDSHSLACTUFTTH-QINHECLXSA-N
MW528.15 g/mol
LogP3.27
Rot. Bonds5

About [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate

[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate (PubChem CID 145100191) has the molecular formula C20H16Br2O7 and a molecular weight of 528.15 g/mol. Its IUPAC name is [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
PubChem CID145100191
Molecular FormulaC20H16Br2O7
Molecular Weight528.15 g/mol
Exact Mass525.93
IUPAC Name[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate
SMILESC[C@@]1(O)C(=O)O[C@H](COC(=O)c2ccc(Br)cc2)[C@H]1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H16Br2O7/c1-20(26)16(29-18(24)12-4-8-14(22)9-5-12)15(28-19(20)25)10-27-17(23)11-2-6-13(21)7-3-11/h2-9,15-16,26H,10H2,1H3/t15-,16-,20+/m1/s1
InChIKeyHDSHSLACTUFTTH-QINHECLXSA-N
XLogP3.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.15
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-4-hydroxy-3-(3-methoxybenzoyl)oxy-4-methyl-5-oxooxolan-2-yl]methyl 3-methoxybenzoate
CID 145100193
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[4,5-dihydroxy-4-methyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22178216
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrakis[(4-bromobenzoyl)oxy]oxan-2-yl]methyl 4-bromobenzoate
CID 10396383
[4,4-difluoro-3-(naphthalene-2-carbonyloxy)-5-oxooxolan-2-yl]methyl naphthalene-2-carboxylate
CID 74110733
[(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate
CID 22858893
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate?
The IUPAC name of [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate (CID 145100191) is [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate is C[C@@]1(O)C(=O)O[C@H](COC(=O)c2ccc(Br)cc2)[C@H]1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate?
The InChIKey is HDSHSLACTUFTTH-QINHECLXSA-N. The full InChI is InChI=1S/C20H16Br2O7/c1-20(26)16(29-18(24)12-4-8-14(22)9-5-12)15(28-19(20)25)10-27-17(23)11-2-6-13(21)7-3-11/h2-9,15-16,26H,10H2,1H3/t15-,16-,20+/m1/s1.
What are the key properties of [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate?
[(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate has a molecular weight of 528.15 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-(4-bromobenzoyl)oxy-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 145100191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).