tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C28H50O11 — CID 158405123

IUPACtert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(=O)OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C15H26O6.C13H24O5/c1-10(16)18-9-12-7-11(19-15(5,6)20-12)8-13(17)21-14(2,3)4;1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h11-12H,7-9H2,1-6H3;9-10,14H,6-8H2,1-5H3/t11-,12+;9-,10+/m11/s1
InChIKeyGYPBBZDXMWRILE-AYRXSNLJSA-N
MW562.70 g/mol
LogP3.81
Rot. Bonds7

About tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 158405123) has the molecular formula C28H50O11 and a molecular weight of 562.70 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID158405123
Molecular FormulaC28H50O11
Molecular Weight562.70 g/mol
Exact Mass562.34
IUPAC Nametert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(=O)OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C15H26O6.C13H24O5/c1-10(16)18-9-12-7-11(19-15(5,6)20-12)8-13(17)21-14(2,3)4;1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h11-12H,7-9H2,1-6H3;9-10,14H,6-8H2,1-5H3/t11-,12+;9-,10+/m11/s1
InChIKeyGYPBBZDXMWRILE-AYRXSNLJSA-N
XLogP3.81
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 162099397
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 11186791
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 21357616
tert-butyl 2-[6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 22946904
tert-butyl 2-[(4R)-6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59346953
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998
tert-butyl 2-[(4R,6R)-6-[2-[iodo(phosphanyl)amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 143797406
[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate
CID 155203565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 158405123) is tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(=O)OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is GYPBBZDXMWRILE-AYRXSNLJSA-N. The full InChI is InChI=1S/C15H26O6.C13H24O5/c1-10(16)18-9-12-7-11(19-15(5,6)20-12)8-13(17)21-14(2,3)4;1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h11-12H,7-9H2,1-6H3;9-10,14H,6-8H2,1-5H3/t11-,12+;9-,10+/m11/s1.
What are the key properties of tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 562.70 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 158405123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).