methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate

C9H14O4 — CID 139265982

IUPACmethyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H](C)CCC1=O
InChIInChI=1S/C9H14O4/c1-6-3-4-7(10)8(13-6)5-9(11)12-2/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyMXBFYLIXGZHMIH-XPUUQOCRSA-N
MW186.21 g/mol
LogP0.69
Rot. Bonds2

About methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate

methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate (PubChem CID 139265982) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate
PubChem CID139265982
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H](C)CCC1=O
InChIInChI=1S/C9H14O4/c1-6-3-4-7(10)8(13-6)5-9(11)12-2/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyMXBFYLIXGZHMIH-XPUUQOCRSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4S,6S)-2,2,6-trimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 101194926
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CID 10877378
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 91500588
methyl 2-[3-oxo-2-[(Z)-pent-3-enyl]cyclopentyl]acetate
CID 172720888
methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate
CID 159305181
methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 7045789
methyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate
CID 129184793
methyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 10535152
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate (CID 139265982) is methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate is COC(=O)C[C@@H]1O[C@@H](C)CCC1=O.
What is the InChIKey of methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate?
The InChIKey is MXBFYLIXGZHMIH-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H14O4/c1-6-3-4-7(10)8(13-6)5-9(11)12-2/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate?
methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate has a molecular weight of 186.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6S)-6-methyl-3-oxooxan-2-yl]acetate is sourced from PubChem (CID 139265982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).