methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate

C11H16O4 — CID 147781571

IUPACmethyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate
SMILESC=C1C[C@@H](CC(=O)OC)O[C@H](C=O)[C@H]1C
InChIInChI=1S/C11H16O4/c1-7-4-9(5-11(13)14-3)15-10(6-12)8(7)2/h6,8-10H,1,4-5H2,2-3H3/t8-,9-,10+/m0/s1
InChIKeyHHWXWFCPBSKGEO-LPEHRKFASA-N
MW212.24 g/mol
LogP1.10
Rot. Bonds3

About methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate

methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate (PubChem CID 147781571) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate
PubChem CID147781571
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate
SMILESC=C1C[C@@H](CC(=O)OC)O[C@H](C=O)[C@H]1C
InChIInChI=1S/C11H16O4/c1-7-4-9(5-11(13)14-3)15-10(6-12)8(7)2/h6,8-10H,1,4-5H2,2-3H3/t8-,9-,10+/m0/s1
InChIKeyHHWXWFCPBSKGEO-LPEHRKFASA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.10
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)-6-formyl-4-methylideneoxan-2-yl]acetate
CID 142548480
methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate
CID 159305181
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-[(2R,6R)-4-methylidene-6-(2-phenylethyl)oxan-2-yl]acetate
CID 102186278
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
methyl 2-[(2R,5S,6S)-5-methyl-6-penta-2,4-dien-2-yloxan-2-yl]acetate
CID 123903616
methyl 2-[(6S)-6-prop-2-enyloxan-2-yl]acetate
CID 59456505
methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498
methyl 2-(6-methyl-4-phosphanylmorpholin-2-yl)acetate
CID 20714261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate (CID 147781571) is methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate is C=C1C[C@@H](CC(=O)OC)O[C@H](C=O)[C@H]1C.
What is the InChIKey of methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate?
The InChIKey is HHWXWFCPBSKGEO-LPEHRKFASA-N. The full InChI is InChI=1S/C11H16O4/c1-7-4-9(5-11(13)14-3)15-10(6-12)8(7)2/h6,8-10H,1,4-5H2,2-3H3/t8-,9-,10+/m0/s1.
What are the key properties of methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate?
methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate has a molecular weight of 212.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S,6S)-6-formyl-5-methyl-4-methylideneoxan-2-yl]acetate is sourced from PubChem (CID 147781571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).