(5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane

C11H10Br2Cl2O2 — CID 7032956

IUPAC(5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane
SMILESClc1ccc(C2OC[C@@H](Br)[C@H](Br)CO2)c(Cl)c1
InChIInChI=1S/C11H10Br2Cl2O2/c12-8-4-16-11(17-5-9(8)13)7-2-1-6(14)3-10(7)15/h1-3,8-9,11H,4-5H2/t8-,9-/m1/s1
InChIKeyHGAWYKFXGMWDSI-RKDXNWHRSA-N
MW404.91 g/mol
LogP4.57
Rot. Bonds1

About (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane

(5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane (PubChem CID 7032956) has the molecular formula C11H10Br2Cl2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane.

Molecular Properties

Compound Name(5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane
PubChem CID7032956
Molecular FormulaC11H10Br2Cl2O2
Molecular Weight404.91 g/mol
Exact Mass401.84
IUPAC Name(5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane
SMILESClc1ccc(C2OC[C@@H](Br)[C@H](Br)CO2)c(Cl)c1
InChIInChI=1S/C11H10Br2Cl2O2/c12-8-4-16-11(17-5-9(8)13)7-2-1-6(14)3-10(7)15/h1-3,8-9,11H,4-5H2/t8-,9-/m1/s1
InChIKeyHGAWYKFXGMWDSI-RKDXNWHRSA-N
XLogP4.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane?
The IUPAC name of (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane (CID 7032956) is (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane.
What is the SMILES notation for (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane?
The canonical SMILES for (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane is Clc1ccc(C2OC[C@@H](Br)[C@H](Br)CO2)c(Cl)c1.
What is the InChIKey of (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane?
The InChIKey is HGAWYKFXGMWDSI-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H10Br2Cl2O2/c12-8-4-16-11(17-5-9(8)13)7-2-1-6(14)3-10(7)15/h1-3,8-9,11H,4-5H2/t8-,9-/m1/s1.
What are the key properties of (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane?
(5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane has a molecular weight of 404.91 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5,6-dibromo-2-(2,4-dichlorophenyl)-1,3-dioxepane is sourced from PubChem (CID 7032956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).