(3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate

C40H56N4O20 — CID 159699803

IUPAC(3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate
SMILESCN1C(=O)[C@@H]2CC(=O)O[C@]2(C)[C@@]1(C)CO.COC(=O)[C@]1(CO)N(C)C(=O)[C@@H]2CC(=O)O[C@@]21C.COC(=O)[C@]1(CO)NC(=O)[C@@H]2CC(=O)O[C@@]21C.C[C@]1(CO)NC(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C11H15NO6.C10H13NO6.C10H15NO4.C9H13NO4/c1-10-6(4-7(14)18-10)8(15)12(2)11(10,5-13)9(16)17-3;1-9-5(3-6(13)17-9)7(14)11-10(9,4-12)8(15)16-2;1-9(5-12)10(2)6(4-7(13)15-10)8(14)11(9)3;1-8(4-11)9(2)5(7(13)10-8)3-6(12)14-9/h6,13H,4-5H2,1-3H3;5,12H,3-4H2,1-2H3,(H,11,14);6,12H,4-5H2,1-3H3;5,11H,3-4H2,1-2H3,(H,10,13)/t6-,10-,11-;5-,9-,10-;6-,9+,10-;5-,8+,9-/m0000/s1
InChIKeyMXLYUPVZDQVPPN-WBKSKKDWSA-N
MW912.90 g/mol
LogP-4.25
Rot. Bonds6

About (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate

(3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate (PubChem CID 159699803) has the molecular formula C40H56N4O20 and a molecular weight of 912.90 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate
PubChem CID159699803
Molecular FormulaC40H56N4O20
Molecular Weight912.90 g/mol
Exact Mass912.35
IUPAC Name(3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate
SMILESCN1C(=O)[C@@H]2CC(=O)O[C@]2(C)[C@@]1(C)CO.COC(=O)[C@]1(CO)N(C)C(=O)[C@@H]2CC(=O)O[C@@]21C.COC(=O)[C@]1(CO)NC(=O)[C@@H]2CC(=O)O[C@@]21C.C[C@]1(CO)NC(=O)[C@@H]2CC(=O)O[C@@]21C
InChIInChI=1S/C11H15NO6.C10H13NO6.C10H15NO4.C9H13NO4/c1-10-6(4-7(14)18-10)8(15)12(2)11(10,5-13)9(16)17-3;1-9-5(3-6(13)17-9)7(14)11-10(9,4-12)8(15)16-2;1-9(5-12)10(2)6(4-7(13)15-10)8(14)11(9)3;1-8(4-11)9(2)5(7(13)10-8)3-6(12)14-9/h6,13H,4-5H2,1-3H3;5,12H,3-4H2,1-2H3,(H,11,14);6,12H,4-5H2,1-3H3;5,11H,3-4H2,1-2H3,(H,10,13)/t6-,10-,11-;5-,9-,10-;6-,9+,10-;5-,8+,9-/m0000/s1
InChIKeyMXLYUPVZDQVPPN-WBKSKKDWSA-N
XLogP-4.25
TPSA337.54 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.90
LogP ≤ 5-4.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 139091502
methyl (3aR,6R,6aS)-6-ethyl-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate
CID 91539855
(3aR,6R,6aS)-6-(hydroxymethyl)-2,5,6,6a-tetramethyl-3,3a-dihydro-2H-furo[2,3-c]pyrrol-4-one;(3aR,6R,6aS)-6-(hydroxymethyl)-2,6,6a-trimethyl-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-2,6a-dimethyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 157596364
CID 158415730
CID 158415730
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate;methyl (1R,2S,6R,9R)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 158595016
methyl (3S,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (1R,2S,6R,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 159696401
dimethylphosphane;methyl (3S,6S,7R,7aS)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate;methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 160208586
tert-butyl 2-[(3S,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3S,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate;tert-butyl 2-[(3R,3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]acetate
CID 163486378

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate?
The IUPAC name of (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate (CID 159699803) is (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate.
What is the SMILES notation for (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate?
The canonical SMILES for (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate is CN1C(=O)[C@@H]2CC(=O)O[C@]2(C)[C@@]1(C)CO.COC(=O)[C@]1(CO)N(C)C(=O)[C@@H]2CC(=O)O[C@@]21C.COC(=O)[C@]1(CO)NC(=O)[C@@H]2CC(=O)O[C@@]21C.C[C@]1(CO)NC(=O)[C@@H]2CC(=O)O[C@@]21C.
What is the InChIKey of (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate?
The InChIKey is MXLYUPVZDQVPPN-WBKSKKDWSA-N. The full InChI is InChI=1S/C11H15NO6.C10H13NO6.C10H15NO4.C9H13NO4/c1-10-6(4-7(14)18-10)8(15)12(2)11(10,5-13)9(16)17-3;1-9-5(3-6(13)17-9)7(14)11-10(9,4-12)8(15)16-2;1-9(5-12)10(2)6(4-7(13)15-10)8(14)11(9)3;1-8(4-11)9(2)5(7(13)10-8)3-6(12)14-9/h6,13H,4-5H2,1-3H3;5,12H,3-4H2,1-2H3,(H,11,14);6,12H,4-5H2,1-3H3;5,11H,3-4H2,1-2H3,(H,10,13)/t6-,10-,11-;5-,9-,10-;6-,9+,10-;5-,8+,9-/m0000/s1.
What are the key properties of (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate?
(3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate has a molecular weight of 912.90 g/mol, XLogP of -4.25, 6 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-(hydroxymethyl)-6,6a-dimethyl-3a,5-dihydro-3H-furo[2,3-c]pyrrole-2,4-dione;(3aR,6R,6aS)-6-(hydroxymethyl)-5,6,6a-trimethyl-3,3a-dihydrofuro[2,3-c]pyrrole-2,4-dione;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate;methyl (3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-2,4-dioxo-3a,5-dihydro-3H-furo[2,3-c]pyrrole-6-carboxylate is sourced from PubChem (CID 159699803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).