ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate

C11H20O4 — CID 793360

IUPACethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate
SMILESCCOC(=O)C[C@]1(O)CCOC(C)(C)C1
InChIInChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyXVUNXYZHZYCXHC-LLVKDONJSA-N
MW216.28 g/mol
LogP1.26
Rot. Bonds3

About ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate

ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate (PubChem CID 793360) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate
PubChem CID793360
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate
SMILESCCOC(=O)C[C@]1(O)CCOC(C)(C)C1
InChIInChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3/t11-/m1/s1
InChIKeyXVUNXYZHZYCXHC-LLVKDONJSA-N
XLogP1.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate (CID 793360) is ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate is CCOC(=O)C[C@]1(O)CCOC(C)(C)C1.
What is the InChIKey of ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate?
The InChIKey is XVUNXYZHZYCXHC-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3/t11-/m1/s1.
What are the key properties of ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate?
ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate has a molecular weight of 216.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-4-hydroxy-2,2-dimethyloxan-4-yl]acetate is sourced from PubChem (CID 793360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).