2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid

C10H16O5 — CID 10911048

IUPAC2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid
SMILES[2H]C([2H])([2H])[C@@]1(CC(=O)O)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H16O5/c1-9(2,3)8-14-7(13)10(4,15-8)5-6(11)12/h8H,5H2,1-4H3,(H,11,12)/t8-,10+/m1/s1/i4D3
InChIKeyGCBUNLHQSIRILB-UQYZRZAUSA-N
MW219.25 g/mol
LogP1.17
Rot. Bonds3

About 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid

2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 10911048) has the molecular formula C10H16O5 and a molecular weight of 219.25 g/mol. Its IUPAC name is 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID10911048
Molecular FormulaC10H16O5
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC Name2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid
SMILES[2H]C([2H])([2H])[C@@]1(CC(=O)O)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C10H16O5/c1-9(2,3)8-14-7(13)10(4,15-8)5-6(11)12/h8H,5H2,1-4H3,(H,11,12)/t8-,10+/m1/s1/i4D3
InChIKeyGCBUNLHQSIRILB-UQYZRZAUSA-N
XLogP1.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid with MolForge

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Related Compounds

2-[(2S,4S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]acetic acid
CID 10899674
2-t-Butyl-5-hydroxymethyl-5-methyl-[1,3]dioxolan-4-one
CID 554337
2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
2-Propyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 70427672
Diethyl (4r,5r)-2-t-butyl-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 12103932
(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
dimethyl (4R,5R)-2-propan-2-yl-1,3-dioxolane-4,5-dicarboxylate
CID 14992898
(2R,5R)-2-tert-butyl-5-[(2R,4R)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-1,3-dioxolan-4-one
CID 16664871
2-[(2S,4S)-4-methyl-5-oxo-2-(tribromomethyl)-1,3-dioxolan-4-yl]acetic acid
CID 25172330
dimethyl (4R,5R)-4-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 25227959
(3aR,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6-propan-2-yloxy-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 102205059
[(4S,5S)-4,5-bis(ethoxycarbonyl)-1,3-dioxolan-2-yl]-ethyloxidanium
CID 134872733

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid (CID 10911048) is 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid is [2H]C([2H])([2H])[C@@]1(CC(=O)O)O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is GCBUNLHQSIRILB-UQYZRZAUSA-N. The full InChI is InChI=1S/C10H16O5/c1-9(2,3)8-14-7(13)10(4,15-8)5-6(11)12/h8H,5H2,1-4H3,(H,11,12)/t8-,10+/m1/s1/i4D3.
What are the key properties of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 219.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-tert-butyl-5-oxo-4-(trideuteriomethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 10911048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).