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

C12H22O5 — CID 67000050

IUPACpropan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C12H22O5/c1-8(2)15-11(14)6-9-5-10(7-13)17-12(3,4)16-9/h8-10,13H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyLWJUCNXAGJFCLR-ZJUUUORDSA-N
MW246.30 g/mol
LogP1.23
Rot. Bonds4

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

propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 67000050) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID67000050
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namepropan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChIInChI=1S/C12H22O5/c1-8(2)15-11(14)6-9-5-10(7-13)17-12(3,4)16-9/h8-10,13H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyLWJUCNXAGJFCLR-ZJUUUORDSA-N
XLogP1.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 67000050) is propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1.
What is the InChIKey of propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is LWJUCNXAGJFCLR-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22O5/c1-8(2)15-11(14)6-9-5-10(7-13)17-12(3,4)16-9/h8-10,13H,5-7H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 246.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 67000050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).