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

C20H29NO9 — CID 11112748

IUPAC1-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
SMILESCOC(=O)[C@@H]1C[C@@]2(C[C@H]3OC[C@H]4OC(C)(C)O[C@H]4[C@H]3O2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO9/c1-18(2,3)30-17(24)21-10(15(22)25-6)7-20(16(21)23)8-11-13(29-20)14-12(9-26-11)27-19(4,5)28-14/h10-14H,7-9H2,1-6H3/t10-,11+,12+,13-,14+,20+/m0/s1
InChIKeyGBDAJQJXBKVPHK-BPGGDXJOSA-N
MW427.45 g/mol
LogP1.14
Rot. Bonds1

About 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

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 (PubChem CID 11112748) has the molecular formula C20H29NO9 and a molecular weight of 427.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID11112748
Molecular FormulaC20H29NO9
Molecular Weight427.45 g/mol
Exact Mass427.18
IUPAC Name1-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
SMILESCOC(=O)[C@@H]1C[C@@]2(C[C@H]3OC[C@H]4OC(C)(C)O[C@H]4[C@H]3O2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO9/c1-18(2,3)30-17(24)21-10(15(22)25-6)7-20(16(21)23)8-11-13(29-20)14-12(9-26-11)27-19(4,5)28-14/h10-14H,7-9H2,1-6H3/t10-,11+,12+,13-,14+,20+/m0/s1
InChIKeyGBDAJQJXBKVPHK-BPGGDXJOSA-N
XLogP1.14
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
1-O-tert-butyl 2-O-methyl (2S)-4-[[(3aR,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11004496
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,2S,6S,9R,11R)-11-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-sulfanylidene-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 11691158
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
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
methyl (1S,2S,6S,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 101742344

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@@]2(C[C@H]3OC[C@H]4OC(C)(C)O[C@H]4[C@H]3O2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GBDAJQJXBKVPHK-BPGGDXJOSA-N. The full InChI is InChI=1S/C20H29NO9/c1-18(2,3)30-17(24)21-10(15(22)25-6)7-20(16(21)23)8-11-13(29-20)14-12(9-26-11)27-19(4,5)28-14/h10-14H,7-9H2,1-6H3/t10-,11+,12+,13-,14+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.45 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11112748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).