(2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide

C12H22BrO3P — CID 25214610

IUPAC(2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide
SMILESCCCCC1=C(Br)[C@@](C)(CC)O[P@]1(=O)OCC
InChIInChI=1S/C12H22BrO3P/c1-5-8-9-10-11(13)12(4,6-2)16-17(10,14)15-7-3/h5-9H2,1-4H3/t12-,17-/m1/s1
InChIKeySUUYVCUHKKNHQV-SJKOYZFVSA-N
MW325.18 g/mol
LogP5.21
Rot. Bonds6

About (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide

(2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide (PubChem CID 25214610) has the molecular formula C12H22BrO3P and a molecular weight of 325.18 g/mol. Its IUPAC name is (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide.

Molecular Properties

Compound Name(2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide
PubChem CID25214610
Molecular FormulaC12H22BrO3P
Molecular Weight325.18 g/mol
Exact Mass324.05
IUPAC Name(2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide
SMILESCCCCC1=C(Br)[C@@](C)(CC)O[P@]1(=O)OCC
InChIInChI=1S/C12H22BrO3P/c1-5-8-9-10-11(13)12(4,6-2)16-17(10,14)15-7-3/h5-9H2,1-4H3/t12-,17-/m1/s1
InChIKeySUUYVCUHKKNHQV-SJKOYZFVSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.18
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide?
The IUPAC name of (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide (CID 25214610) is (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide.
What is the SMILES notation for (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide?
The canonical SMILES for (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide is CCCCC1=C(Br)[C@@](C)(CC)O[P@]1(=O)OCC.
What is the InChIKey of (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide?
The InChIKey is SUUYVCUHKKNHQV-SJKOYZFVSA-N. The full InChI is InChI=1S/C12H22BrO3P/c1-5-8-9-10-11(13)12(4,6-2)16-17(10,14)15-7-3/h5-9H2,1-4H3/t12-,17-/m1/s1.
What are the key properties of (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide?
(2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide has a molecular weight of 325.18 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-4-bromo-3-butyl-2-ethoxy-5-ethyl-5-methyl-1,2λ5-oxaphosphole 2-oxide is sourced from PubChem (CID 25214610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).