[(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate

C45H47BrO7 — CID 130429438

IUPAC[(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate
SMILESCC(=O)O[C@H](c1c(C)cc(Br)cc1C)[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C45H47BrO7/c1-31-24-38(46)25-32(2)40(31)42(52-33(3)47)45-44(51-29-37-22-14-7-15-23-37)43(50-28-36-20-12-6-13-21-36)41(49-27-35-18-10-5-11-19-35)39(53-45)30-48-26-34-16-8-4-9-17-34/h4-25,39,41-45H,26-30H2,1-3H3/t39?,41-,42-,43?,44?,45-/m1/s1
InChIKeyFHUCPFXJVWZYGH-ZGQDVURJSA-N
MW779.77 g/mol
LogP9.41
Rot. Bonds16

About [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate

[(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate (PubChem CID 130429438) has the molecular formula C45H47BrO7 and a molecular weight of 779.77 g/mol. Its IUPAC name is [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate.

Molecular Properties

Compound Name[(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate
PubChem CID130429438
Molecular FormulaC45H47BrO7
Molecular Weight779.77 g/mol
Exact Mass778.25
IUPAC Name[(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate
SMILESCC(=O)O[C@H](c1c(C)cc(Br)cc1C)[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C45H47BrO7/c1-31-24-38(46)25-32(2)40(31)42(52-33(3)47)45-44(51-29-37-22-14-7-15-23-37)43(50-28-36-20-12-6-13-21-36)41(49-27-35-18-10-5-11-19-35)39(53-45)30-48-26-34-16-8-4-9-17-34/h4-25,39,41-45H,26-30H2,1-3H3/t39?,41-,42-,43?,44?,45-/m1/s1
InChIKeyFHUCPFXJVWZYGH-ZGQDVURJSA-N
XLogP9.41
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.77
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(R)-(4-bromo-2-methylphenyl)-[(2R,4S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate
CID 130429324
[(R)-(4-bromo-2-methylphenyl)-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]methyl] acetate
CID 130429567
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
(S)-phenyl-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10908343
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
ethyl (2S)-2-phenylselanyl-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 139265325

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate?
The IUPAC name of [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate (CID 130429438) is [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate.
What is the SMILES notation for [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate?
The canonical SMILES for [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate is CC(=O)O[C@H](c1c(C)cc(Br)cc1C)[C@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate?
The InChIKey is FHUCPFXJVWZYGH-ZGQDVURJSA-N. The full InChI is InChI=1S/C45H47BrO7/c1-31-24-38(46)25-32(2)40(31)42(52-33(3)47)45-44(51-29-37-22-14-7-15-23-37)43(50-28-36-20-12-6-13-21-36)41(49-27-35-18-10-5-11-19-35)39(53-45)30-48-26-34-16-8-4-9-17-34/h4-25,39,41-45H,26-30H2,1-3H3/t39?,41-,42-,43?,44?,45-/m1/s1.
What are the key properties of [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate?
[(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate has a molecular weight of 779.77 g/mol, XLogP of 9.41, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-bromo-2,6-dimethylphenyl)-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl] acetate is sourced from PubChem (CID 130429438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).