(4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane

C17H16Br2O2 — CID 171383638

IUPAC(4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane
SMILESBrc1ccc(C[C@@H]2COCO[C@H]2c2ccccc2Br)cc1
InChIInChI=1S/C17H16Br2O2/c18-14-7-5-12(6-8-14)9-13-10-20-11-21-17(13)15-3-1-2-4-16(15)19/h1-8,13,17H,9-11H2/t13-,17-/m1/s1
InChIKeyFMUXNRXYAVWJLJ-CXAGYDPISA-N
MW412.12 g/mol
LogP5.12
Rot. Bonds3

About (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane

(4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane (PubChem CID 171383638) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane
PubChem CID171383638
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name(4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane
SMILESBrc1ccc(C[C@@H]2COCO[C@H]2c2ccccc2Br)cc1
InChIInChI=1S/C17H16Br2O2/c18-14-7-5-12(6-8-14)9-13-10-20-11-21-17(13)15-3-1-2-4-16(15)19/h1-8,13,17H,9-11H2/t13-,17-/m1/s1
InChIKeyFMUXNRXYAVWJLJ-CXAGYDPISA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane?
The IUPAC name of (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane (CID 171383638) is (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane.
What is the SMILES notation for (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane?
The canonical SMILES for (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane is Brc1ccc(C[C@@H]2COCO[C@H]2c2ccccc2Br)cc1.
What is the InChIKey of (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane?
The InChIKey is FMUXNRXYAVWJLJ-CXAGYDPISA-N. The full InChI is InChI=1S/C17H16Br2O2/c18-14-7-5-12(6-8-14)9-13-10-20-11-21-17(13)15-3-1-2-4-16(15)19/h1-8,13,17H,9-11H2/t13-,17-/m1/s1.
What are the key properties of (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane?
(4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane has a molecular weight of 412.12 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(2-bromophenyl)-5-[(4-bromophenyl)methyl]-1,3-dioxane is sourced from PubChem (CID 171383638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).