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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).