[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate

C22H23BrO6 — CID 101152536

IUPAC[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](C)O[C@H]1Br
InChIInChI=1S/C22H23BrO6/c1-14-18(29-22(25)17-11-7-4-8-12-17)19(20(21(23)27-14)28-15(2)24)26-13-16-9-5-3-6-10-16/h3-12,14,18-21H,13H2,1-2H3/t14-,18-,19+,20+,21+/m0/s1
InChIKeyJYHBNTFNUFGTDK-UURVTBTISA-N
MW463.32 g/mol
LogP3.87
Rot. Bonds6

About [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 101152536) has the molecular formula C22H23BrO6 and a molecular weight of 463.32 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
PubChem CID101152536
Molecular FormulaC22H23BrO6
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](C)O[C@H]1Br
InChIInChI=1S/C22H23BrO6/c1-14-18(29-22(25)17-11-7-4-8-12-17)19(20(21(23)27-14)28-15(2)24)26-13-16-9-5-3-6-10-16/h3-12,14,18-21H,13H2,1-2H3/t14-,18-,19+,20+,21+/m0/s1
InChIKeyJYHBNTFNUFGTDK-UURVTBTISA-N
XLogP3.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
CID 171124235
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (CID 101152536) is [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is CC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](C)O[C@H]1Br.
What is the InChIKey of [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is JYHBNTFNUFGTDK-UURVTBTISA-N. The full InChI is InChI=1S/C22H23BrO6/c1-14-18(29-22(25)17-11-7-4-8-12-17)19(20(21(23)27-14)28-15(2)24)26-13-16-9-5-3-6-10-16/h3-12,14,18-21H,13H2,1-2H3/t14-,18-,19+,20+,21+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 463.32 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 101152536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).