[(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate

C21H23BrO5 — CID 14840714

IUPAC[(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate
SMILESCOC1C[C@H](COC(=O)c2ccccc2)[C@@H](COCc2ccc(Br)cc2)O1
InChIInChI=1S/C21H23BrO5/c1-24-20-11-17(13-26-21(23)16-5-3-2-4-6-16)19(27-20)14-25-12-15-7-9-18(22)10-8-15/h2-10,17,19-20H,11-14H2,1H3/t17-,19-,20?/m1/s1
InChIKeyGKCZULBHSAVNLW-RIBPFEIKSA-N
MW435.31 g/mol
LogP4.20
Rot. Bonds8

About [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate

[(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate (PubChem CID 14840714) has the molecular formula C21H23BrO5 and a molecular weight of 435.31 g/mol. Its IUPAC name is [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate
PubChem CID14840714
Molecular FormulaC21H23BrO5
Molecular Weight435.31 g/mol
Exact Mass434.07
IUPAC Name[(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate
SMILESCOC1C[C@H](COC(=O)c2ccccc2)[C@@H](COCc2ccc(Br)cc2)O1
InChIInChI=1S/C21H23BrO5/c1-24-20-11-17(13-26-21(23)16-5-3-2-4-6-16)19(27-20)14-25-12-15-7-9-18(22)10-8-15/h2-10,17,19-20H,11-14H2,1H3/t17-,19-,20?/m1/s1
InChIKeyGKCZULBHSAVNLW-RIBPFEIKSA-N
XLogP4.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 68926499
[(2S,3R)-2-(butoxymethyl)-5-methoxyoxolan-3-yl]methyl benzoate
CID 71020807
(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
(2R,3R,5S)-3-fluoro-5-methoxy-2-(phenylmethoxymethyl)oxolane
CID 91316153
[(2R,3S)-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 175638975
[(2R,3S)-2-(butoxymethyl)-5-hydroxyoxolan-3-yl]methyl benzoate
CID 171770465
[(2R,3R,4R,5R)-5-(benzoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101201663
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119
(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 70039715
[(2R,3S,5S)-5-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 11035320

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate?
The IUPAC name of [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate (CID 14840714) is [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate?
The canonical SMILES for [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate is COC1C[C@H](COC(=O)c2ccccc2)[C@@H](COCc2ccc(Br)cc2)O1.
What is the InChIKey of [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate?
The InChIKey is GKCZULBHSAVNLW-RIBPFEIKSA-N. The full InChI is InChI=1S/C21H23BrO5/c1-24-20-11-17(13-26-21(23)16-5-3-2-4-6-16)19(27-20)14-25-12-15-7-9-18(22)10-8-15/h2-10,17,19-20H,11-14H2,1H3/t17-,19-,20?/m1/s1.
What are the key properties of [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate?
[(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate has a molecular weight of 435.31 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate is sourced from PubChem (CID 14840714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).