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

C16H26O5 — CID 11358451

IUPAC4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde
SMILESCCOC1OC=C(C=O)C(CC2OCC(C)(C)CO2)C1C
InChIInChI=1S/C16H26O5/c1-5-18-15-11(2)13(12(7-17)8-19-15)6-14-20-9-16(3,4)10-21-14/h7-8,11,13-15H,5-6,9-10H2,1-4H3
InChIKeyPVDOBGLBOQGYGD-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.50
Rot. Bonds5

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

4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde (PubChem CID 11358451) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde.

Molecular Properties

Compound Name4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde
PubChem CID11358451
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde
SMILESCCOC1OC=C(C=O)C(CC2OCC(C)(C)CO2)C1C
InChIInChI=1S/C16H26O5/c1-5-18-15-11(2)13(12(7-17)8-19-15)6-14-20-9-16(3,4)10-21-14/h7-8,11,13-15H,5-6,9-10H2,1-4H3
InChIKeyPVDOBGLBOQGYGD-UHFFFAOYSA-N
XLogP2.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.50
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

4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 11289108
[(2S,3R,4S)-3-ethenyl-4-(3-oxoprop-1-en-2-yl)oxan-2-yl] 2,2-dimethylpropanoate
CID 11311643
(Z)-3-[4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-yl]-2-methylprop-2-enal
CID 11484532
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
methyl (2R,3R,4S)-4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-3-ethenyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 21668532
methyl (2R,3R,4S)-4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-ethyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 21668538

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde?
The IUPAC name of 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde (CID 11358451) is 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-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-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde?
The canonical SMILES for 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde is CCOC1OC=C(C=O)C(CC2OCC(C)(C)CO2)C1C.
What is the InChIKey of 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde?
The InChIKey is PVDOBGLBOQGYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-18-15-11(2)13(12(7-17)8-19-15)6-14-20-9-16(3,4)10-21-14/h7-8,11,13-15H,5-6,9-10H2,1-4H3.
What are the key properties of 4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde?
4-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-ethoxy-3-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde has a molecular weight of 298.38 g/mol, XLogP of 2.50, 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-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde is sourced from PubChem (CID 11358451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).