methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate

C16H28O6 — CID 11994132

IUPACmethyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate
SMILESCC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)C(=O)OC
InChIInChI=1S/C16H28O6/c1-6-11-9-16(3,10-12(7-2)15(18)20-5)22-21-13(11)8-14(17)19-4/h11-13H,6-10H2,1-5H3/t11-,12-,13-,16-/m1/s1
InChIKeyZKVNIUHEFZTQHO-BRXULGCHSA-N
MW316.39 g/mol
LogP2.64
Rot. Bonds7

About methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate

methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate (PubChem CID 11994132) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate
PubChem CID11994132
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namemethyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate
SMILESCC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)C(=O)OC
InChIInChI=1S/C16H28O6/c1-6-11-9-16(3,10-12(7-2)15(18)20-5)22-21-13(11)8-14(17)19-4/h11-13H,6-10H2,1-5H3/t11-,12-,13-,16-/m1/s1
InChIKeyZKVNIUHEFZTQHO-BRXULGCHSA-N
XLogP2.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate?
The IUPAC name of methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate (CID 11994132) is methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate.
What is the SMILES notation for methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate?
The canonical SMILES for methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate is CC[C@H](C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate?
The InChIKey is ZKVNIUHEFZTQHO-BRXULGCHSA-N. The full InChI is InChI=1S/C16H28O6/c1-6-11-9-16(3,10-12(7-2)15(18)20-5)22-21-13(11)8-14(17)19-4/h11-13H,6-10H2,1-5H3/t11-,12-,13-,16-/m1/s1.
What are the key properties of methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate?
methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate has a molecular weight of 316.39 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate is sourced from PubChem (CID 11994132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).