methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C13H16O6 — CID 15139573

IUPACmethyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@@H]2C(COC(C)=O)=CC[C@H]12
InChIInChI=1S/C13H16O6/c1-7(14)18-5-8-3-4-9-10(12(15)17-2)6-19-13(16)11(8)9/h3,6,9,11,13,16H,4-5H2,1-2H3/t9-,11-,13-/m1/s1
InChIKeyWPMOWKGFSAAGQM-IRUJWGPZSA-N
MW268.26 g/mol
LogP0.52
Rot. Bonds3

About methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 15139573) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID15139573
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namemethyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O)[C@@H]2C(COC(C)=O)=CC[C@H]12
InChIInChI=1S/C13H16O6/c1-7(14)18-5-8-3-4-9-10(12(15)17-2)6-19-13(16)11(8)9/h3,6,9,11,13,16H,4-5H2,1-2H3/t9-,11-,13-/m1/s1
InChIKeyWPMOWKGFSAAGQM-IRUJWGPZSA-N
XLogP0.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 15139573) is methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O)[C@@H]2C(COC(C)=O)=CC[C@H]12.
What is the InChIKey of methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is WPMOWKGFSAAGQM-IRUJWGPZSA-N. The full InChI is InChI=1S/C13H16O6/c1-7(14)18-5-8-3-4-9-10(12(15)17-2)6-19-13(16)11(8)9/h3,6,9,11,13,16H,4-5H2,1-2H3/t9-,11-,13-/m1/s1.
What are the key properties of methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 268.26 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7aS)-7-(acetyloxymethyl)-1-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 15139573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).