7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

C11H16O4 — CID 14241035

IUPAC7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESCOC1OC=C(C=O)C2CCC(CO)C12
InChIInChI=1S/C11H16O4/c1-14-11-10-7(4-12)2-3-9(10)8(5-13)6-15-11/h5-7,9-12H,2-4H2,1H3
InChIKeyLFDLQJRBSVYEMU-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.71
Rot. Bonds3

About 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (PubChem CID 14241035) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
PubChem CID14241035
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESCOC1OC=C(C=O)C2CCC(CO)C12
InChIInChI=1S/C11H16O4/c1-14-11-10-7(4-12)2-3-9(10)8(5-13)6-15-11/h5-7,9-12H,2-4H2,1H3
InChIKeyLFDLQJRBSVYEMU-UHFFFAOYSA-N
XLogP0.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
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 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The IUPAC name of 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (CID 14241035) is 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.
What is the SMILES notation for 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The canonical SMILES for 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde is COC1OC=C(C=O)C2CCC(CO)C12.
What is the InChIKey of 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The InChIKey is LFDLQJRBSVYEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-14-11-10-7(4-12)2-3-9(10)8(5-13)6-15-11/h5-7,9-12H,2-4H2,1H3.
What are the key properties of 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde has a molecular weight of 212.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 14241035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).