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

C11H16O5 — CID 118714806

IUPACmethyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)OC[C@H]2[C@@H]1[C@H](O)C[C@@H]2C
InChIInChI=1S/C11H16O5/c1-5-3-7(12)8-6(5)4-16-11(14)9(8)10(13)15-2/h5-9,12H,3-4H2,1-2H3/t5-,6+,7+,8+,9+/m0/s1
InChIKeyHOCWUSRMVMEQGS-XDQCBXAXSA-N
MW228.24 g/mol
LogP-0.03
Rot. Bonds1

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

methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate (PubChem CID 118714806) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID118714806
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)OC[C@H]2[C@@H]1[C@H](O)C[C@@H]2C
InChIInChI=1S/C11H16O5/c1-5-3-7(12)8-6(5)4-16-11(14)9(8)10(13)15-2/h5-9,12H,3-4H2,1-2H3/t5-,6+,7+,8+,9+/m0/s1
InChIKeyHOCWUSRMVMEQGS-XDQCBXAXSA-N
XLogP-0.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate (CID 118714806) is methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate is COC(=O)[C@@H]1C(=O)OC[C@H]2[C@@H]1[C@H](O)C[C@@H]2C.
What is the InChIKey of methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is HOCWUSRMVMEQGS-XDQCBXAXSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-3-7(12)8-6(5)4-16-11(14)9(8)10(13)15-2/h5-9,12H,3-4H2,1-2H3/t5-,6+,7+,8+,9+/m0/s1.
What are the key properties of methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate?
methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 228.24 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,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 118714806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).