[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate

C13H22O8 — CID 118615098

IUPAC[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)COC(C)=O
InChIInChI=1S/C13H22O8/c1-7(14)18-5-9(16)11-12(21-13(3,4)20-11)10(17)6-19-8(2)15/h9-12,16-17H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyVUPLIXJDIBMXJQ-DDHJBXDOSA-N
MW306.31 g/mol
LogP-0.65
Rot. Bonds6

About [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate

[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate (PubChem CID 118615098) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
PubChem CID118615098
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
SMILESCC(=O)OC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)COC(C)=O
InChIInChI=1S/C13H22O8/c1-7(14)18-5-9(16)11-12(21-13(3,4)20-11)10(17)6-19-8(2)15/h9-12,16-17H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyVUPLIXJDIBMXJQ-DDHJBXDOSA-N
XLogP-0.65
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

1-[5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
CID 18740051
2-hydroxypropyl acetate;mercury
CID 174858394
[(2R)-2-[(2R,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] acetate
CID 118147027
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 688134
(1R)-1-[(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 6541365
[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate
CID 10620195
N,N-dimethylmethanamine;2-hydroxypropyl acetate;hydrochloride
CID 173444949
[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate
CID 132597062
ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 145311581
[(2S)-2-[(3aS,4R,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-acetyloxyethyl] acetate
CID 23659756
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
ethanol;2-hydroxypropyl acetate
CID 88717262

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate?
The IUPAC name of [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate (CID 118615098) is [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate is CC(=O)OC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](O)COC(C)=O.
What is the InChIKey of [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate?
The InChIKey is VUPLIXJDIBMXJQ-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H22O8/c1-7(14)18-5-9(16)11-12(21-13(3,4)20-11)10(17)6-19-8(2)15/h9-12,16-17H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate?
[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate has a molecular weight of 306.31 g/mol, XLogP of -0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate is sourced from PubChem (CID 118615098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).