(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal

C12H16O5 — CID 177396368

IUPAC(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
SMILESCOCO[C@@](C)(C=O)C=C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C12H16O5/c1-12(8-13,16-9-15-2)7-6-10-4-3-5-11(14)17-10/h3,5-8,10H,4,9H2,1-2H3/t10-,12-/m1/s1
InChIKeyHUTWNUDXRCURAV-ZYHUDNBSSA-N
MW240.25 g/mol
LogP0.99
Rot. Bonds6

About (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal

(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal (PubChem CID 177396368) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal.

Molecular Properties

Compound Name(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
PubChem CID177396368
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
SMILESCOCO[C@@](C)(C=O)C=C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C12H16O5/c1-12(8-13,16-9-15-2)7-6-10-4-3-5-11(14)17-10/h3,5-8,10H,4,9H2,1-2H3/t10-,12-/m1/s1
InChIKeyHUTWNUDXRCURAV-ZYHUDNBSSA-N
XLogP0.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal?
The IUPAC name of (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal (CID 177396368) is (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal.
What is the SMILES notation for (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal?
The canonical SMILES for (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal is COCO[C@@](C)(C=O)C=C[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal?
The InChIKey is HUTWNUDXRCURAV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(8-13,16-9-15-2)7-6-10-4-3-5-11(14)17-10/h3,5-8,10H,4,9H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal?
(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal has a molecular weight of 240.25 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal is sourced from PubChem (CID 177396368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).