(2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde

C12H14O4 — CID 122453971

IUPAC(2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde
SMILESCO[C@@H](C=O)C1C(=O)CC2=COCC2=C1C
InChIInChI=1S/C12H14O4/c1-7-9-6-16-5-8(9)3-10(14)12(7)11(4-13)15-2/h4-5,11-12H,3,6H2,1-2H3/t11-,12?/m0/s1
InChIKeyWAGSLDDBLVXFPP-PXYINDEMSA-N
MW222.24 g/mol
LogP1.02
Rot. Bonds3

About (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde

(2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde (PubChem CID 122453971) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde.

Molecular Properties

Compound Name(2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde
PubChem CID122453971
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde
SMILESCO[C@@H](C=O)C1C(=O)CC2=COCC2=C1C
InChIInChI=1S/C12H14O4/c1-7-9-6-16-5-8(9)3-10(14)12(7)11(4-13)15-2/h4-5,11-12H,3,6H2,1-2H3/t11-,12?/m0/s1
InChIKeyWAGSLDDBLVXFPP-PXYINDEMSA-N
XLogP1.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde?
The IUPAC name of (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde (CID 122453971) is (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde.
What is the SMILES notation for (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde?
The canonical SMILES for (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde is CO[C@@H](C=O)C1C(=O)CC2=COCC2=C1C.
What is the InChIKey of (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde?
The InChIKey is WAGSLDDBLVXFPP-PXYINDEMSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-9-6-16-5-8(9)3-10(14)12(7)11(4-13)15-2/h4-5,11-12H,3,6H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde?
(2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde has a molecular weight of 222.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde is sourced from PubChem (CID 122453971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).