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

C13H18O7 — CID 162645188

IUPACmethyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)[C@H]2[C@@H]1[C@@H](O)C[C@@]2(C)OC(C)=O
InChIInChI=1S/C13H18O7/c1-6(14)20-13(2)4-8(15)9-7(11(16)18-3)5-19-12(17)10(9)13/h7-10,15H,4-5H2,1-3H3/t7-,8+,9+,10-,13-/m1/s1
InChIKeyBOILOAUEIFWFPM-RWOMURPVSA-N
MW286.28 g/mol
LogP-0.35
Rot. Bonds2

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

methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162645188) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID162645188
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)[C@H]2[C@@H]1[C@@H](O)C[C@@]2(C)OC(C)=O
InChIInChI=1S/C13H18O7/c1-6(14)20-13(2)4-8(15)9-7(11(16)18-3)5-19-12(17)10(9)13/h7-10,15H,4-5H2,1-3H3/t7-,8+,9+,10-,13-/m1/s1
InChIKeyBOILOAUEIFWFPM-RWOMURPVSA-N
XLogP-0.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 162645188) is methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)[C@@H]1COC(=O)[C@H]2[C@@H]1[C@@H](O)C[C@@]2(C)OC(C)=O.
What is the InChIKey of methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is BOILOAUEIFWFPM-RWOMURPVSA-N. The full InChI is InChI=1S/C13H18O7/c1-6(14)20-13(2)4-8(15)9-7(11(16)18-3)5-19-12(17)10(9)13/h7-10,15H,4-5H2,1-3H3/t7-,8+,9+,10-,13-/m1/s1.
What are the key properties of methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 286.28 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162645188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).