methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C12H16O4 — CID 578505

IUPACmethyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC)C2C(C)=CCC12
InChIInChI=1S/C12H16O4/c1-7-4-5-8-9(11(13)14-2)6-16-12(15-3)10(7)8/h4,6,8,10,12H,5H2,1-3H3
InChIKeyLVZMWIHFVFAXJF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.63
Rot. Bonds2

About methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 578505) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID578505
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC)C2C(C)=CCC12
InChIInChI=1S/C12H16O4/c1-7-4-5-8-9(11(13)14-2)6-16-12(15-3)10(7)8/h4,6,8,10,12H,5H2,1-3H3
InChIKeyLVZMWIHFVFAXJF-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 578505) is methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC)C2C(C)=CCC12.
What is the InChIKey of methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is LVZMWIHFVFAXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-4-5-8-9(11(13)14-2)6-16-12(15-3)10(7)8/h4,6,8,10,12H,5H2,1-3H3.
What are the key properties of methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 578505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).