[(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate

C16H15NO8 — CID 59869270

IUPAC[(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1C(=O)[C@H](OC(=O)c1ccc[nH]1)[C@]2(C)O
InChIInChI=1S/C16H15NO8/c1-16(22)10-9(7(13(19)23-2)6-24-15(10)21)11(18)12(16)25-14(20)8-4-3-5-17-8/h3-6,9-10,12,17,22H,1-2H3/t9-,10-,12+,16-/m1/s1
InChIKeyXNQGEJHVYBLUSN-CDGODJOISA-N
MW349.30 g/mol
LogP-0.28
Rot. Bonds3

About [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate

[(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate (PubChem CID 59869270) has the molecular formula C16H15NO8 and a molecular weight of 349.30 g/mol. Its IUPAC name is [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate
PubChem CID59869270
Molecular FormulaC16H15NO8
Molecular Weight349.30 g/mol
Exact Mass349.08
IUPAC Name[(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@H]2[C@@H]1C(=O)[C@H](OC(=O)c1ccc[nH]1)[C@]2(C)O
InChIInChI=1S/C16H15NO8/c1-16(22)10-9(7(13(19)23-2)6-24-15(10)21)11(18)12(16)25-14(20)8-4-3-5-17-8/h3-6,9-10,12,17,22H,1-2H3/t9-,10-,12+,16-/m1/s1
InChIKeyXNQGEJHVYBLUSN-CDGODJOISA-N
XLogP-0.28
TPSA131.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate (CID 59869270) is [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate is COC(=O)C1=COC(=O)[C@H]2[C@@H]1C(=O)[C@H](OC(=O)c1ccc[nH]1)[C@]2(C)O.
What is the InChIKey of [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is XNQGEJHVYBLUSN-CDGODJOISA-N. The full InChI is InChI=1S/C16H15NO8/c1-16(22)10-9(7(13(19)23-2)6-24-15(10)21)11(18)12(16)25-14(20)8-4-3-5-17-8/h3-6,9-10,12,17,22H,1-2H3/t9-,10-,12+,16-/m1/s1.
What are the key properties of [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate?
[(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 349.30 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7R,7aS)-7-hydroxy-4-methoxycarbonyl-7-methyl-1,5-dioxo-6,7a-dihydro-4aH-cyclopenta[c]pyran-6-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59869270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).