2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

C11H18O6 — CID 15281429

IUPAC2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC(=O)OC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C11H18O6/c1-7(12)15-6-9-4-8(5-10(13)14)16-11(2,3)17-9/h8-9H,4-6H2,1-3H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyLVEYWLQIQCNKJR-BDAKNGLRSA-N
MW246.26 g/mol
LogP0.93
Rot. Bonds4

About 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (PubChem CID 15281429) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
PubChem CID15281429
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
SMILESCC(=O)OC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C11H18O6/c1-7(12)15-6-9-4-8(5-10(13)14)16-11(2,3)17-9/h8-9H,4-6H2,1-3H3,(H,13,14)/t8-,9+/m1/s1
InChIKeyLVEYWLQIQCNKJR-BDAKNGLRSA-N
XLogP0.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid (CID 15281429) is 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is CC(=O)OC[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
The InChIKey is LVEYWLQIQCNKJR-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H18O6/c1-7(12)15-6-9-4-8(5-10(13)14)16-11(2,3)17-9/h8-9H,4-6H2,1-3H3,(H,13,14)/t8-,9+/m1/s1.
What are the key properties of 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid has a molecular weight of 246.26 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 15281429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).