(4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid

C10H18O5 — CID 171380113

IUPAC(4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC[C@H]1OC(C)(C)O[C@]1(C(=O)O)C(C)(C)O
InChIInChI=1S/C10H18O5/c1-6-10(7(11)12,8(2,3)13)15-9(4,5)14-6/h6,13H,1-5H3,(H,11,12)/t6-,10-/m1/s1
InChIKeyABIHFKRWRCFDFX-LHLIQPBNSA-N
MW218.25 g/mol
LogP0.75
Rot. Bonds2

About (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid

(4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 171380113) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID171380113
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC[C@H]1OC(C)(C)O[C@]1(C(=O)O)C(C)(C)O
InChIInChI=1S/C10H18O5/c1-6-10(7(11)12,8(2,3)13)15-9(4,5)14-6/h6,13H,1-5H3,(H,11,12)/t6-,10-/m1/s1
InChIKeyABIHFKRWRCFDFX-LHLIQPBNSA-N
XLogP0.75
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid with MolForge

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Related Compounds

2-fluoro-3-methyloxirane-2-carboxylic acid
CID 151667742
2,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 69412912
2-[(4R,6S)-4-tert-butyl-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 66969113
1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 138040476
2-[(4R)-4-tert-butyl-6-cyano-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 69230330
dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 11727294
(1R,5S)-6-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.1.0]hexane-6-carboxylic acid
CID 129321150
tert-butyl 2-[(4R,5R)-5-butyl-5-hydroxy-2,2,4,6-tetramethyl-1,3-dioxan-4-yl]acetate
CID 134971134
4-hydroxy-1-[(4R)-4-(3-hydroxyprop-2-ynoyl)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-yn-2-one
CID 91391267
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
(4R,5R)-4,5-dichloro-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 54002289
1,2,3,4-tetramethylcyclobutane-1,2-dicarboxylic acid
CID 130020433

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid (CID 171380113) is (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid is C[C@H]1OC(C)(C)O[C@]1(C(=O)O)C(C)(C)O.
What is the InChIKey of (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is ABIHFKRWRCFDFX-LHLIQPBNSA-N. The full InChI is InChI=1S/C10H18O5/c1-6-10(7(11)12,8(2,3)13)15-9(4,5)14-6/h6,13H,1-5H3,(H,11,12)/t6-,10-/m1/s1.
What are the key properties of (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-hydroxypropan-2-yl)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 171380113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).