methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate

C11H18O4 — CID 13494087

IUPACmethyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C11H18O4/c1-6-5-7(2)10(12)15-9(6)8(3)11(13)14-4/h6-9H,5H2,1-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyFUQKEOQTACZUKA-KDXUFGMBSA-N
MW214.26 g/mol
LogP1.38
Rot. Bonds2

About methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate

methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate (PubChem CID 13494087) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate
PubChem CID13494087
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C11H18O4/c1-6-5-7(2)10(12)15-9(6)8(3)11(13)14-4/h6-9H,5H2,1-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyFUQKEOQTACZUKA-KDXUFGMBSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate (CID 13494087) is methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate is COC(=O)[C@H](C)[C@H]1OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate?
The InChIKey is FUQKEOQTACZUKA-KDXUFGMBSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-5-7(2)10(12)15-9(6)8(3)11(13)14-4/h6-9H,5H2,1-4H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate?
methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate has a molecular weight of 214.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2S,3S,5R)-3,5-dimethyl-6-oxooxan-2-yl]propanoate is sourced from PubChem (CID 13494087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).