(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C41H41BrO7S — CID 70994926

IUPAC(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESO=S(=O)(C[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C41H41BrO7S/c42-35-21-23-36(24-22-35)50(43,44)30-38-40(47-27-33-17-9-3-10-18-33)41(48-28-34-19-11-4-12-20-34)39(46-26-32-15-7-2-8-16-32)37(49-38)29-45-25-31-13-5-1-6-14-31/h1-24,37-41H,25-30H2/t37?,38-,39+,40?,41+/m0/s1
InChIKeyJDJBEIYODAZCAK-IADFNYPASA-N
MW757.74 g/mol
LogP7.96
Rot. Bonds16

About (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 70994926) has the molecular formula C41H41BrO7S and a molecular weight of 757.74 g/mol. Its IUPAC name is (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID70994926
Molecular FormulaC41H41BrO7S
Molecular Weight757.74 g/mol
Exact Mass756.18
IUPAC Name(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESO=S(=O)(C[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C41H41BrO7S/c42-35-21-23-36(24-22-35)50(43,44)30-38-40(47-27-33-17-9-3-10-18-33)41(48-28-34-19-11-4-12-20-34)39(46-26-32-15-7-2-8-16-32)37(49-38)29-45-25-31-13-5-1-6-14-31/h1-24,37-41H,25-30H2/t37?,38-,39+,40?,41+/m0/s1
InChIKeyJDJBEIYODAZCAK-IADFNYPASA-N
XLogP7.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.74
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
(2R,3R,4S,5R,6R)-2-ethylsulfonyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101169404
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-amine
CID 24795389
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 70994926) is (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is O=S(=O)(C[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is JDJBEIYODAZCAK-IADFNYPASA-N. The full InChI is InChI=1S/C41H41BrO7S/c42-35-21-23-36(24-22-35)50(43,44)30-38-40(47-27-33-17-9-3-10-18-33)41(48-28-34-19-11-4-12-20-34)39(46-26-32-15-7-2-8-16-32)37(49-38)29-45-25-31-13-5-1-6-14-31/h1-24,37-41H,25-30H2/t37?,38-,39+,40?,41+/m0/s1.
What are the key properties of (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 757.74 g/mol, XLogP of 7.96, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 70994926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).