(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid

C11H18O6 — CID 122670301

IUPAC(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O
InChIInChI=1S/C11H18O6/c1-10(2,3)17-9(14)7-6(8(12)13)15-11(4,5)16-7/h6-7H,1-5H3,(H,12,13)/t6-,7-/m1/s1
InChIKeyXIVHCZUMZDQTTJ-RNFRBKRXSA-N
MW246.26 g/mol
LogP0.93
Rot. Bonds2

About (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid

(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid (PubChem CID 122670301) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
PubChem CID122670301
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O
InChIInChI=1S/C11H18O6/c1-10(2,3)17-9(14)7-6(8(12)13)15-11(4,5)16-7/h6-7H,1-5H3,(H,12,13)/t6-,7-/m1/s1
InChIKeyXIVHCZUMZDQTTJ-RNFRBKRXSA-N
XLogP0.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid with MolForge

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Related Compounds

(4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid
CID 122670690
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
2,2-dimethyl-5-(methylcarbamoyl)-1,3-dioxolane-4-carboxylic acid
CID 59983974
4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 122671184
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
tert-butyl 3-methyl-3-propan-2-yloxirane-2-carboxylate
CID 545259
(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10583365
tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
CID 174406188
tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
CID 134832471
(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11601660
tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate
CID 54184196
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid (CID 122670301) is (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid is CC(C)(C)OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O.
What is the InChIKey of (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid?
The InChIKey is XIVHCZUMZDQTTJ-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H18O6/c1-10(2,3)17-9(14)7-6(8(12)13)15-11(4,5)16-7/h6-7H,1-5H3,(H,12,13)/t6-,7-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 122670301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).