(4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid

C19H24O8 — CID 122670690

IUPAC(4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H](OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C19H24O8/c1-18(2,3)27-17(23)12(11-9-7-6-8-10-11)24-16(22)14-13(15(20)21)25-19(4,5)26-14/h6-10,12-14H,1-5H3,(H,20,21)/t12-,13+,14+/m0/s1
InChIKeyPXALHZWDUBFHHX-BFHYXJOUSA-N
MW380.39 g/mol
LogP2.22
Rot. Bonds5

About (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid

(4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 122670690) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid
PubChem CID122670690
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name(4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H](OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C19H24O8/c1-18(2,3)27-17(23)12(11-9-7-6-8-10-11)24-16(22)14-13(15(20)21)25-19(4,5)26-14/h6-10,12-14H,1-5H3,(H,20,21)/t12-,13+,14+/m0/s1
InChIKeyPXALHZWDUBFHHX-BFHYXJOUSA-N
XLogP2.22
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301
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
2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 122670721
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl (2,3,3-trifluoro-1-phenylprop-2-enyl) carbonate
CID 122223212
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
tert-butyl (2S,3R)-3-amino-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-2-phenylbutanoate
CID 154460917
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (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) is (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid is CC(C)(C)OC(=O)[C@@H](OC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is PXALHZWDUBFHHX-BFHYXJOUSA-N. The full InChI is InChI=1S/C19H24O8/c1-18(2,3)27-17(23)12(11-9-7-6-8-10-11)24-16(22)14-13(15(20)21)25-19(4,5)26-14/h6-10,12-14H,1-5H3,(H,20,21)/t12-,13+,14+/m0/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 380.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-5-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]carbonyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 122670690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).