methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate

C10H14O4 — CID 142548480

IUPACmethyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate
SMILESC=C1CC(C=O)O[C@H](CC(=O)OC)C1
InChIInChI=1S/C10H14O4/c1-7-3-8(5-10(12)13-2)14-9(4-7)6-11/h6,8-9H,1,3-5H2,2H3/t8-,9?/m0/s1
InChIKeyJIKKUKFHVXRGJW-IENPIDJESA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds3

About methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate

methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate (PubChem CID 142548480) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate
PubChem CID142548480
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate
SMILESC=C1CC(C=O)O[C@H](CC(=O)OC)C1
InChIInChI=1S/C10H14O4/c1-7-3-8(5-10(12)13-2)14-9(4-7)6-11/h6,8-9H,1,3-5H2,2H3/t8-,9?/m0/s1
InChIKeyJIKKUKFHVXRGJW-IENPIDJESA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate
CID 147781571
methyl 2-[(2R,6R)-4-methylidene-6-(2-phenylethyl)oxan-2-yl]acetate
CID 102186278
methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate
CID 159305181
methyl 2-(9-formyl-6,10-dioxaspiro[4.5]decan-7-yl)acetate
CID 134474645
methyl 8-(5-formyloxolan-2-yl)octanoate
CID 54550798
methyl 2-[(6S)-6-prop-2-enyloxan-2-yl]acetate
CID 59456505
methyl 2-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 10931919
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
methyl 2-(2-ethenyl-4-oxocyclopentyl)acetate
CID 14069897
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
methyl 2-[(2R)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]acetate
CID 96581521
methyl 2-[(2R,3S,6R)-6-ethenyl-3-hydroxyoxan-2-yl]acetate
CID 46894836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate (CID 142548480) is methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate is C=C1CC(C=O)O[C@H](CC(=O)OC)C1.
What is the InChIKey of methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate?
The InChIKey is JIKKUKFHVXRGJW-IENPIDJESA-N. The full InChI is InChI=1S/C10H14O4/c1-7-3-8(5-10(12)13-2)14-9(4-7)6-11/h6,8-9H,1,3-5H2,2H3/t8-,9?/m0/s1.
What are the key properties of methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate?
methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate has a molecular weight of 198.22 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate is sourced from PubChem (CID 142548480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).