(2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one

C26H25BrO4 — CID 146166603

IUPAC(2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one
SMILESO=C1C[C@H](c2ccc(Br)cc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H25BrO4/c27-22-13-11-21(12-14-22)24-15-23(28)26(30-17-20-9-5-2-6-10-20)25(31-24)18-29-16-19-7-3-1-4-8-19/h1-14,24-26H,15-18H2/t24-,25-,26+/m1/s1
InChIKeyGOOBQWHEHAKPEL-CYXNTTPDSA-N
MW481.39 g/mol
LogP5.65
Rot. Bonds8

About (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one

(2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one (PubChem CID 146166603) has the molecular formula C26H25BrO4 and a molecular weight of 481.39 g/mol. Its IUPAC name is (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one.

Molecular Properties

Compound Name(2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one
PubChem CID146166603
Molecular FormulaC26H25BrO4
Molecular Weight481.39 g/mol
Exact Mass480.09
IUPAC Name(2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one
SMILESO=C1C[C@H](c2ccc(Br)cc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H25BrO4/c27-22-13-11-21(12-14-22)24-15-23(28)26(30-17-20-9-5-2-6-10-20)25(31-24)18-29-16-19-7-3-1-4-8-19/h1-14,24-26H,15-18H2/t24-,25-,26+/m1/s1
InChIKeyGOOBQWHEHAKPEL-CYXNTTPDSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,6S)-4-methylidene-6-phenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxane
CID 146166198
(2R,3S,6R)-6-[dimethyl(phenyl)silyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one
CID 10928642
(2R,3S)-2-(4-bromophenyl)-3-(phenylmethoxymethyl)oxirane
CID 135762701
(2R,3S,6R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-tributylstannyloxan-4-one
CID 11814134
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,6S)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-one
CID 11302737
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(2R,4R,5R)-2-[(4-bromophenyl)sulfonylmethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 70994926
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-[[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-4-one
CID 11124755
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one?
The IUPAC name of (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one (CID 146166603) is (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one.
What is the SMILES notation for (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one?
The canonical SMILES for (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one is O=C1C[C@H](c2ccc(Br)cc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one?
The InChIKey is GOOBQWHEHAKPEL-CYXNTTPDSA-N. The full InChI is InChI=1S/C26H25BrO4/c27-22-13-11-21(12-14-22)24-15-23(28)26(30-17-20-9-5-2-6-10-20)25(31-24)18-29-16-19-7-3-1-4-8-19/h1-14,24-26H,15-18H2/t24-,25-,26+/m1/s1.
What are the key properties of (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one?
(2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one has a molecular weight of 481.39 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-6-(4-bromophenyl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-one is sourced from PubChem (CID 146166603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).