ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate

C27H32N2O6 — CID 11340590

IUPACethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2([C@H]3OC(C)(C)O[C@@H]13)[C@@H](O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C27H32N2O6/c1-4-33-23(30)20-15-27(22-21(20)34-26(2,3)35-22)24(31)28(16-18-11-7-5-8-12-18)25(32)29(27)17-19-13-9-6-10-14-19/h5-14,20-22,24,31H,4,15-17H2,1-3H3/t20-,21-,22-,24+,27+/m0/s1
InChIKeyIHDNWIYSWUOOLF-VKYZZBLRSA-N
MW480.56 g/mol
LogP3.28
Rot. Bonds6

About ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate

ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate (PubChem CID 11340590) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate
PubChem CID11340590
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Nameethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@]2([C@H]3OC(C)(C)O[C@@H]13)[C@@H](O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C27H32N2O6/c1-4-33-23(30)20-15-27(22-21(20)34-26(2,3)35-22)24(31)28(16-18-11-7-5-8-12-18)25(32)29(27)17-19-13-9-6-10-14-19/h5-14,20-22,24,31H,4,15-17H2,1-3H3/t20-,21-,22-,24+,27+/m0/s1
InChIKeyIHDNWIYSWUOOLF-VKYZZBLRSA-N
XLogP3.28
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate with MolForge

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Related Compounds

(3aS,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-2'-[4-(2-methylpropoxy)phenyl]-8-[[4-(2-methylpropoxy)phenyl]methyl]spiro[8,8a-dihydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepine-4,1'-cyclopropane]-6-one
CID 143297287
ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl 9-benzoyl-2,4-dioxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undecane-3-carboxylate
CID 123243362
ethyl 7-benzyl-6-methyl-4-oxo-5,6-dihydrofuro[2,3-b]pyridine-5-carboxylate
CID 58859917
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
ethyl (5R,7R)-1,3-dibenzyl-2,4-dioxo-1,3-diazaspiro[4.4]non-8-ene-7-carboxylate
CID 11304252

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate?
The IUPAC name of ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate (CID 11340590) is ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate?
The canonical SMILES for ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate is CCOC(=O)[C@H]1C[C@@]2([C@H]3OC(C)(C)O[C@@H]13)[C@@H](O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate?
The InChIKey is IHDNWIYSWUOOLF-VKYZZBLRSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-4-33-23(30)20-15-27(22-21(20)34-26(2,3)35-22)24(31)28(16-18-11-7-5-8-12-18)25(32)29(27)17-19-13-9-6-10-14-19/h5-14,20-22,24,31H,4,15-17H2,1-3H3/t20-,21-,22-,24+,27+/m0/s1.
What are the key properties of ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate?
ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,5'R,6S,6aS)-1',3'-dibenzyl-5'-hydroxy-2,2-dimethyl-2'-oxospiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,4'-imidazolidine]-6-carboxylate is sourced from PubChem (CID 11340590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).