methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate

C11H15NO6 — CID 90662145

IUPACmethyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)O[C@H](C)[C@]1(O)[C@@H](C)C(=O)N2C
InChIInChI=1S/C11H15NO6/c1-5-7(13)12(3)10(8(14)17-4)9(15)18-6(2)11(5,10)16/h5-6,16H,1-4H3/t5-,6+,10+,11+/m0/s1
InChIKeyGXDBIVNVLFHXQZ-SFBOQDPRSA-N
MW257.24 g/mol
LogP-1.32
Rot. Bonds1

About methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate

methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate (PubChem CID 90662145) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
PubChem CID90662145
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Namemethyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)O[C@H](C)[C@]1(O)[C@@H](C)C(=O)N2C
InChIInChI=1S/C11H15NO6/c1-5-7(13)12(3)10(8(14)17-4)9(15)18-6(2)11(5,10)16/h5-6,16H,1-4H3/t5-,6+,10+,11+/m0/s1
InChIKeyGXDBIVNVLFHXQZ-SFBOQDPRSA-N
XLogP-1.32
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate?
The IUPAC name of methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate (CID 90662145) is methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate.
What is the SMILES notation for methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate?
The canonical SMILES for methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate is COC(=O)[C@@]12C(=O)O[C@H](C)[C@]1(O)[C@@H](C)C(=O)N2C.
What is the InChIKey of methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate?
The InChIKey is GXDBIVNVLFHXQZ-SFBOQDPRSA-N. The full InChI is InChI=1S/C11H15NO6/c1-5-7(13)12(3)10(8(14)17-4)9(15)18-6(2)11(5,10)16/h5-6,16H,1-4H3/t5-,6+,10+,11+/m0/s1.
What are the key properties of methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate?
methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate has a molecular weight of 257.24 g/mol, XLogP of -1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,4R,6aR)-3a-hydroxy-1,3,4-trimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrole-6a-carboxylate is sourced from PubChem (CID 90662145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).