1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate

C24H35NO11 — CID 11627664

IUPAC1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C[C@H]3OC[C@H](OC(C)=O)[C@@H](OC(=O)C(C)(C)C)[C@H]3O2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO11/c1-12(26)33-15-11-32-14-10-24(35-17(14)16(15)34-20(29)22(2,3)4)9-13(18(27)31-8)25(19(24)28)21(30)36-23(5,6)7/h13-17H,9-11H2,1-8H3/t13-,14+,15-,16+,17-,24+/m0/s1
InChIKeyHZVIFBPONSNDDG-LLAFKYMWSA-N
MW513.54 g/mol
LogP1.51
Rot. Bonds3

About 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate

1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate (PubChem CID 11627664) has the molecular formula C24H35NO11 and a molecular weight of 513.54 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
PubChem CID11627664
Molecular FormulaC24H35NO11
Molecular Weight513.54 g/mol
Exact Mass513.22
IUPAC Name1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]2(C[C@H]3OC[C@H](OC(C)=O)[C@@H](OC(=O)C(C)(C)C)[C@H]3O2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO11/c1-12(26)33-15-11-32-14-10-24(35-17(14)16(15)34-20(29)22(2,3)4)9-13(18(27)31-8)25(19(24)28)21(30)36-23(5,6)7/h13-17H,9-11H2,1-8H3/t13-,14+,15-,16+,17-,24+/m0/s1
InChIKeyHZVIFBPONSNDDG-LLAFKYMWSA-N
XLogP1.51
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate with MolForge

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Related Compounds

1-O'-tert-butyl 2-O'-methyl (1S,2R,2'S,6R,9R,11R)-4,4-dimethyl-5'-oxospiro[3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11,4'-pyrrolidine]-1',2'-dicarboxylate
CID 11112748
ditert-butyl (1S,2R,2'S,6R,9R,11R)-4,4-dimethyl-5'-oxospiro[3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11,4'-pyrrolidine]-1',2'-dicarboxylate
CID 54762770
L-Proline, 4-methoxy-1-methyl-5-oxo-4-(tetrahydro-2,3,4-trimethoxy-2-furanyl)-, methyl ester
CID 22217235
Methyl 4-methoxy-1-methyl-5-oxo-4-(2,3,4-trimethoxyoxolan-2-yl)pyrrolidine-2-carboxylate
CID 595058
methyl (1S,2R,6R,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11102562
methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4,4-dioxo-3,5,8,12-tetraoxa-4lambda6-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11576621
methyl (2R,3aR,6S,7R,7aS)-7-acetyloxy-6-(2,2-dimethylpropanoyloxy)-2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 11577514
methyl (1S,2R,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-oxo-3,5,8,12-tetraoxa-4lambda4-thiatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11626848
tert-butyl (4S)-4-[[(2R,3aR,6S,7S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxycarbonyl-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59053305
methyl (3aR,4R,6S,7aS)-3-acetyl-2-oxo-6-(2-oxopropyl)-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 71813037
methyl (3aR,4R,6S,7aS)-3-acetyl-6-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-4-[(1S,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 71813644
1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aR)-6-hydroxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate
CID 101447073

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate (CID 11627664) is 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate is COC(=O)[C@@H]1C[C@@]2(C[C@H]3OC[C@H](OC(C)=O)[C@@H](OC(=O)C(C)(C)C)[C@H]3O2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate?
The InChIKey is HZVIFBPONSNDDG-LLAFKYMWSA-N. The full InChI is InChI=1S/C24H35NO11/c1-12(26)33-15-11-32-14-10-24(35-17(14)16(15)34-20(29)22(2,3)4)9-13(18(27)31-8)25(19(24)28)21(30)36-23(5,6)7/h13-17H,9-11H2,1-8H3/t13-,14+,15-,16+,17-,24+/m0/s1.
What are the key properties of 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate?
1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate has a molecular weight of 513.54 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 2-O'-methyl (2R,2'S,3aR,6S,7R,7aS)-6-acetyloxy-7-(2,2-dimethylpropanoyloxy)-5'-oxospiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2,4'-pyrrolidine]-1',2'-dicarboxylate is sourced from PubChem (CID 11627664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).