methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate

C16H14O8S — CID 59869213

IUPACmethyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1[C@H](OC(=O)c1cccs1)C(=O)[C@]2(C)O
InChIInChI=1S/C16H14O8S/c1-16(21)10-9(7(13(18)22-2)6-23-15(10)20)11(12(16)17)24-14(19)8-4-3-5-25-8/h3-6,9-11,21H,1-2H3/t9-,10-,11+,16-/m1/s1
InChIKeyZYIRIPMLLUWPPF-OJLPPKNESA-N
MW366.35 g/mol
LogP0.45
Rot. Bonds3

About methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate

methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate (PubChem CID 59869213) has the molecular formula C16H14O8S and a molecular weight of 366.35 g/mol. Its IUPAC name is methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate
PubChem CID59869213
Molecular FormulaC16H14O8S
Molecular Weight366.35 g/mol
Exact Mass366.04
IUPAC Namemethyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1[C@H](OC(=O)c1cccs1)C(=O)[C@]2(C)O
InChIInChI=1S/C16H14O8S/c1-16(21)10-9(7(13(18)22-2)6-23-15(10)20)11(12(16)17)24-14(19)8-4-3-5-25-8/h3-6,9-11,21H,1-2H3/t9-,10-,11+,16-/m1/s1
InChIKeyZYIRIPMLLUWPPF-OJLPPKNESA-N
XLogP0.45
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate (CID 59869213) is methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(=O)[C@H]2[C@@H]1[C@H](OC(=O)c1cccs1)C(=O)[C@]2(C)O.
What is the InChIKey of methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is ZYIRIPMLLUWPPF-OJLPPKNESA-N. The full InChI is InChI=1S/C16H14O8S/c1-16(21)10-9(7(13(18)22-2)6-23-15(10)20)11(12(16)17)24-14(19)8-4-3-5-25-8/h3-6,9-11,21H,1-2H3/t9-,10-,11+,16-/m1/s1.
What are the key properties of methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate?
methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 366.35 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5S,7R,7aS)-7-hydroxy-7-methyl-1,6-dioxo-5-(thiophene-2-carbonyloxy)-5,7a-dihydro-4aH-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 59869213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).