methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C12H16O5 — CID 168916394

IUPACmethyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC)C2C(C=O)CCC12
InChIInChI=1S/C12H16O5/c1-15-11(14)9-6-17-12(16-2)10-7(5-13)3-4-8(9)10/h5-8,10,12H,3-4H2,1-2H3
InChIKeyBTWFWBOXLZJICG-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.89
Rot. Bonds3

About methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 168916394) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID168916394
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC)C2C(C=O)CCC12
InChIInChI=1S/C12H16O5/c1-15-11(14)9-6-17-12(16-2)10-7(5-13)3-4-8(9)10/h5-8,10,12H,3-4H2,1-2H3
InChIKeyBTWFWBOXLZJICG-UHFFFAOYSA-N
XLogP0.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 168916394) is methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC)C2C(C=O)CCC12.
What is the InChIKey of methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is BTWFWBOXLZJICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-15-11(14)9-6-17-12(16-2)10-7(5-13)3-4-8(9)10/h5-8,10,12H,3-4H2,1-2H3.
What are the key properties of methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-formyl-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 168916394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).