4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde

C15H24O5 — CID 11289108

IUPAC4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde
SMILESCCOC1CC(CC2OCC(C)(C)CO2)C(C=O)=CO1
InChIInChI=1S/C15H24O5/c1-4-17-13-5-11(12(7-16)8-18-13)6-14-19-9-15(2,3)10-20-14/h7-8,11,13-14H,4-6,9-10H2,1-3H3
InChIKeyAOZONWIYWJMFDV-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.26
Rot. Bonds5

About 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde

4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde (PubChem CID 11289108) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde.

Molecular Properties

Compound Name4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde
PubChem CID11289108
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde
SMILESCCOC1CC(CC2OCC(C)(C)CO2)C(C=O)=CO1
InChIInChI=1S/C15H24O5/c1-4-17-13-5-11(12(7-16)8-18-13)6-14-19-9-15(2,3)10-20-14/h7-8,11,13-14H,4-6,9-10H2,1-3H3
InChIKeyAOZONWIYWJMFDV-UHFFFAOYSA-N
XLogP2.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-yl]methylidene]butanal
CID 11209947
4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 11358451
2-ethoxy-4-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 14116461
methyl (2R,4S)-4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 21602510
methyl (2S,4S)-4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 21602511
methyl (4S,6R)-4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-6-methoxy-5-methylidene-4H-pyran-3-carboxylate
CID 21602532
methyl (4S,6S)-4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-6-methoxy-5-methylidene-4H-pyran-3-carboxylate
CID 21602533

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde?
The IUPAC name of 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde (CID 11289108) is 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde.
What is the SMILES notation for 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde?
The canonical SMILES for 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde is CCOC1CC(CC2OCC(C)(C)CO2)C(C=O)=CO1.
What is the InChIKey of 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde?
The InChIKey is AOZONWIYWJMFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-17-13-5-11(12(7-16)8-18-13)6-14-19-9-15(2,3)10-20-14/h7-8,11,13-14H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde?
4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde has a molecular weight of 284.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde is sourced from PubChem (CID 11289108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).