ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C11H20O5 — CID 56846281

IUPACethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C11H20O5/c1-4-14-10(13)6-8-5-9(7-12)16-11(2,3)15-8/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyCHYUYMSRHNTVHQ-BDAKNGLRSA-N
MW232.28 g/mol
LogP0.84
Rot. Bonds4

About ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 56846281) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID56846281
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Nameethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C11H20O5/c1-4-14-10(13)6-8-5-9(7-12)16-11(2,3)15-8/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyCHYUYMSRHNTVHQ-BDAKNGLRSA-N
XLogP0.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 56846281) is ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1.
What is the InChIKey of ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is CHYUYMSRHNTVHQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20O5/c1-4-14-10(13)6-8-5-9(7-12)16-11(2,3)15-8/h8-9,12H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 232.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 56846281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).