methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate

C17H24O4 — CID 10541678

IUPACmethyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C17H24O4/c1-17(2)20-14(10-9-13-7-5-4-6-8-13)11-15(21-17)12-16(18)19-3/h4-8,14-15H,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyDRXLZXWBLGNIPX-HUUCEWRRSA-N
MW292.38 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate

methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 10541678) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
PubChem CID10541678
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C17H24O4/c1-17(2)20-14(10-9-13-7-5-4-6-8-13)11-15(21-17)12-16(18)19-3/h4-8,14-15H,9-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyDRXLZXWBLGNIPX-HUUCEWRRSA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate (CID 10541678) is methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](CCc2ccccc2)OC(C)(C)O1.
What is the InChIKey of methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is DRXLZXWBLGNIPX-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2)20-14(10-9-13-7-5-4-6-8-13)11-15(21-17)12-16(18)19-3/h4-8,14-15H,9-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate?
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 292.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 10541678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).