methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate

C11H14O5 — CID 155552277

IUPACmethyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@H]1COC(=O)C2=C(C)C[C@@H](O)[C@@H]21
InChIInChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h6-7,9,12H,3-4H2,1-2H3/t6-,7+,9-/m0/s1
InChIKeyDWVPHQXOFWUBOQ-OOZYFLPDSA-N
MW226.23 g/mol
LogP0.03
Rot. Bonds1

About methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate

methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 155552277) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate
PubChem CID155552277
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@H]1COC(=O)C2=C(C)C[C@@H](O)[C@@H]21
InChIInChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h6-7,9,12H,3-4H2,1-2H3/t6-,7+,9-/m0/s1
InChIKeyDWVPHQXOFWUBOQ-OOZYFLPDSA-N
XLogP0.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate (CID 155552277) is methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate is COC(=O)[C@H]1COC(=O)C2=C(C)C[C@@H](O)[C@@H]21.
What is the InChIKey of methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is DWVPHQXOFWUBOQ-OOZYFLPDSA-N. The full InChI is InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h6-7,9,12H,3-4H2,1-2H3/t6-,7+,9-/m0/s1.
What are the key properties of methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate?
methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 155552277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).