1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol

C43H42BrF3O6 — CID 162515525

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol
SMILESCC(O)(c1ccc(Br)cc1C(F)(F)F)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H42BrF3O6/c1-42(48,35-23-22-34(44)24-36(35)43(45,46)47)41-40(52-28-33-20-12-5-13-21-33)39(51-27-32-18-10-4-11-19-32)38(50-26-31-16-8-3-9-17-31)37(53-41)29-49-25-30-14-6-2-7-15-30/h2-24,37-41,48H,25-29H2,1H3/t37-,38-,39+,40+,41+,42?/m1/s1
InChIKeyMOQRQDXFZVDMMR-KIDUSGKYSA-N
MW791.70 g/mol
LogP9.42
Rot. Bonds15

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol

1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol (PubChem CID 162515525) has the molecular formula C43H42BrF3O6 and a molecular weight of 791.70 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol
PubChem CID162515525
Molecular FormulaC43H42BrF3O6
Molecular Weight791.70 g/mol
Exact Mass790.21
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol
SMILESCC(O)(c1ccc(Br)cc1C(F)(F)F)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C43H42BrF3O6/c1-42(48,35-23-22-34(44)24-36(35)43(45,46)47)41-40(52-28-33-20-12-5-13-21-33)39(51-27-32-18-10-4-11-19-32)38(50-26-31-16-8-3-9-17-31)37(53-41)29-49-25-30-14-6-2-7-15-30/h2-24,37-41,48H,25-29H2,1H3/t37-,38-,39+,40+,41+,42?/m1/s1
InChIKeyMOQRQDXFZVDMMR-KIDUSGKYSA-N
XLogP9.42
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.70
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol with MolForge

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Related Compounds

1,1-difluoro-2-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propan-2-ol
CID 71513608
(2S,3R,4R,5R,6R)-2-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101203720
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(3R,4R,5R,6R)-6-[(4-bromophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 70039715
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol (CID 162515525) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol is CC(O)(c1ccc(Br)cc1C(F)(F)F)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol?
The InChIKey is MOQRQDXFZVDMMR-KIDUSGKYSA-N. The full InChI is InChI=1S/C43H42BrF3O6/c1-42(48,35-23-22-34(44)24-36(35)43(45,46)47)41-40(52-28-33-20-12-5-13-21-33)39(51-27-32-18-10-4-11-19-32)38(50-26-31-16-8-3-9-17-31)37(53-41)29-49-25-30-14-6-2-7-15-30/h2-24,37-41,48H,25-29H2,1H3/t37-,38-,39+,40+,41+,42?/m1/s1.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol?
1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol has a molecular weight of 791.70 g/mol, XLogP of 9.42, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol is sourced from PubChem (CID 162515525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).