2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid

C7H7Br3O5 — CID 11774245

IUPAC2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)OC(C(Br)(Br)Br)OC1=O
InChIInChI=1S/C7H7Br3O5/c1-6(2-3(11)12)4(13)14-5(15-6)7(8,9)10/h5H,2H2,1H3,(H,11,12)/t5?,6-/m0/s1
InChIKeyDQBDKLZRVAYYJU-GDVGLLTNSA-N
MW410.84 g/mol
LogP1.96
Rot. Bonds2

About 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid

2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 11774245) has the molecular formula C7H7Br3O5 and a molecular weight of 410.84 g/mol. Its IUPAC name is 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID11774245
Molecular FormulaC7H7Br3O5
Molecular Weight410.84 g/mol
Exact Mass407.78
IUPAC Name2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)OC(C(Br)(Br)Br)OC1=O
InChIInChI=1S/C7H7Br3O5/c1-6(2-3(11)12)4(13)14-5(15-6)7(8,9)10/h5H,2H2,1H3,(H,11,12)/t5?,6-/m0/s1
InChIKeyDQBDKLZRVAYYJU-GDVGLLTNSA-N
XLogP1.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
2-[(2S,4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid
CID 25172330
2-[4-Methyl-5-oxo-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 150314876
2-(2-Tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl)acetic acid
CID 13296186
2-[4-Methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid
CID 73096137
(2S)-2-[(4R)-2-methyl-5-oxo-1,3-dioxolan-4-yl]propanoic acid
CID 89191877
2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid
CID 10911048
2-[(2S)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
CID 11206693
(2R,4R)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 131524610
2S,4S-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 155888733

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid (CID 11774245) is 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid is C[C@@]1(CC(=O)O)OC(C(Br)(Br)Br)OC1=O.
What is the InChIKey of 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is DQBDKLZRVAYYJU-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H7Br3O5/c1-6(2-3(11)12)4(13)14-5(15-6)7(8,9)10/h5H,2H2,1H3,(H,11,12)/t5?,6-/m0/s1.
What are the key properties of 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 410.84 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 11774245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).