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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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).