2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate

C31H56O11 — CID 90990197

IUPAC2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H](CCO)[C@@H](COC(=O)C(C)(C)C)O1.CC1(C)O[C@@H](CCOC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C18H32O6.C13H24O5/c1-16(2,3)14(19)21-10-9-12-13(24-18(7,8)23-12)11-22-15(20)17(4,5)6;1-12(2,3)11(15)16-8-10-9(6-7-14)17-13(4,5)18-10/h12-13H,9-11H2,1-8H3;9-10,14H,6-8H2,1-5H3/t12-,13+;9-,10+/m00/s1
InChIKeyDGTJKELUYBFODI-TYWHLNLWSA-N
MW604.78 g/mol
LogP4.55
Rot. Bonds9

About 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate

2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 90990197) has the molecular formula C31H56O11 and a molecular weight of 604.78 g/mol. Its IUPAC name is 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID90990197
Molecular FormulaC31H56O11
Molecular Weight604.78 g/mol
Exact Mass604.38
IUPAC Name2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H](CCO)[C@@H](COC(=O)C(C)(C)C)O1.CC1(C)O[C@@H](CCOC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)O1
InChIInChI=1S/C18H32O6.C13H24O5/c1-16(2,3)14(19)21-10-9-12-13(24-18(7,8)23-12)11-22-15(20)17(4,5)6;1-12(2,3)11(15)16-8-10-9(6-7-14)17-13(4,5)18-10/h12-13H,9-11H2,1-8H3;9-10,14H,6-8H2,1-5H3/t12-,13+;9-,10+/m00/s1
InChIKeyDGTJKELUYBFODI-TYWHLNLWSA-N
XLogP4.55
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 59466597
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
2-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138967635
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14864456
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 162117293
[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11052681
[(2R,3R,4S,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-4-methoxy-5,5-dimethyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10523583
[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
CID 15197336
3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate
CID 100939783

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate (CID 90990197) is 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate is CC1(C)O[C@@H](CCO)[C@@H](COC(=O)C(C)(C)C)O1.CC1(C)O[C@@H](CCOC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)O1.
What is the InChIKey of 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DGTJKELUYBFODI-TYWHLNLWSA-N. The full InChI is InChI=1S/C18H32O6.C13H24O5/c1-16(2,3)14(19)21-10-9-12-13(24-18(7,8)23-12)11-22-15(20)17(4,5)6;1-12(2,3)11(15)16-8-10-9(6-7-14)17-13(4,5)18-10/h12-13H,9-11H2,1-8H3;9-10,14H,6-8H2,1-5H3/t12-,13+;9-,10+/m00/s1.
What are the key properties of 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate?
2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 604.78 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90990197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).