methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C24H31BrO9 — CID 54535510

IUPACmethyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC)C2C(CBr)=CCC12.COC(=O)C1=COC(OC)C2C(CO)=CCC12
InChIInChI=1S/C12H15BrO4.C12H16O5/c2*1-15-11(14)9-6-17-12(16-2)10-7(5-13)3-4-8(9)10/h3,6,8,10,12H,4-5H2,1-2H3;3,6,8,10,12-13H,4-5H2,1-2H3
InChIKeyYZMOUYPIBMPPTD-UHFFFAOYSA-N
MW543.41 g/mol
LogP2.60
Rot. Bonds6

About methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 54535510) has the molecular formula C24H31BrO9 and a molecular weight of 543.41 g/mol. Its IUPAC name is methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID54535510
Molecular FormulaC24H31BrO9
Molecular Weight543.41 g/mol
Exact Mass542.12
IUPAC Namemethyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC)C2C(CBr)=CCC12.COC(=O)C1=COC(OC)C2C(CO)=CCC12
InChIInChI=1S/C12H15BrO4.C12H16O5/c2*1-15-11(14)9-6-17-12(16-2)10-7(5-13)3-4-8(9)10/h3,6,8,10,12H,4-5H2,1-2H3;3,6,8,10,12-13H,4-5H2,1-2H3
InChIKeyYZMOUYPIBMPPTD-UHFFFAOYSA-N
XLogP2.60
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 54535510) is methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC)C2C(CBr)=CCC12.COC(=O)C1=COC(OC)C2C(CO)=CCC12.
What is the InChIKey of methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is YZMOUYPIBMPPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4.C12H16O5/c2*1-15-11(14)9-6-17-12(16-2)10-7(5-13)3-4-8(9)10/h3,6,8,10,12H,4-5H2,1-2H3;3,6,8,10,12-13H,4-5H2,1-2H3.
What are the key properties of methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 543.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 54535510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).