(2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde

C8H12O4 — CID 14679086

IUPAC(2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde
SMILESCO[C@@H]1C[C@@H](OC)C=C(C=O)O1
InChIInChI=1S/C8H12O4/c1-10-6-3-7(5-9)12-8(4-6)11-2/h3,5-6,8H,4H2,1-2H3/t6-,8-/m0/s1
InChIKeyFKFXYJYHIZBPDU-XPUUQOCRSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds3

About (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde

(2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde (PubChem CID 14679086) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde.

Molecular Properties

Compound Name(2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde
PubChem CID14679086
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde
SMILESCO[C@@H]1C[C@@H](OC)C=C(C=O)O1
InChIInChI=1S/C8H12O4/c1-10-6-3-7(5-9)12-8(4-6)11-2/h3,5-6,8H,4H2,1-2H3/t6-,8-/m0/s1
InChIKeyFKFXYJYHIZBPDU-XPUUQOCRSA-N
XLogP0.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
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 (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde?
The IUPAC name of (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde (CID 14679086) is (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde.
What is the SMILES notation for (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde?
The canonical SMILES for (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde is CO[C@@H]1C[C@@H](OC)C=C(C=O)O1.
What is the InChIKey of (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde?
The InChIKey is FKFXYJYHIZBPDU-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H12O4/c1-10-6-3-7(5-9)12-8(4-6)11-2/h3,5-6,8H,4H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde?
(2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde has a molecular weight of 172.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2,4-dimethoxy-3,4-dihydro-2H-pyran-6-carbaldehyde is sourced from PubChem (CID 14679086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).