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

C23H35NO9 — CID 54762770

IUPACditert-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
SMILESCC(C)(C)OC(=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/C23H35NO9/c1-20(2,3)32-17(25)12-9-23(18(26)24(12)19(27)33-21(4,5)6)10-13-15(31-23)16-14(11-28-13)29-22(7,8)30-16/h12-16H,9-11H2,1-8H3/t12-,13+,14+,15-,16+,23+/m0/s1
InChIKeyUYRFLVDXCJOODW-PTZYUYTLSA-N
MW469.53 g/mol
LogP2.31
Rot. Bonds1

About 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

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 (PubChem CID 54762770) has the molecular formula C23H35NO9 and a molecular weight of 469.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID54762770
Molecular FormulaC23H35NO9
Molecular Weight469.53 g/mol
Exact Mass469.23
IUPAC Nameditert-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
SMILESCC(C)(C)OC(=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/C23H35NO9/c1-20(2,3)32-17(25)12-9-23(18(26)24(12)19(27)33-21(4,5)6)10-13-15(31-23)16-14(11-28-13)29-22(7,8)30-16/h12-16H,9-11H2,1-8H3/t12-,13+,14+,15-,16+,23+/m0/s1
InChIKeyUYRFLVDXCJOODW-PTZYUYTLSA-N
XLogP2.31
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=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 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?
The InChIKey is UYRFLVDXCJOODW-PTZYUYTLSA-N. The full InChI is InChI=1S/C23H35NO9/c1-20(2,3)32-17(25)12-9-23(18(26)24(12)19(27)33-21(4,5)6)10-13-15(31-23)16-14(11-28-13)29-22(7,8)30-16/h12-16H,9-11H2,1-8H3/t12-,13+,14+,15-,16+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.53 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54762770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).