tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate

C26H42N2O4 — CID 166806835

IUPACtert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)CC(N)C2(CC(O)c3ccccc3O2)C(C)(C)CC1(C)C
InChIInChI=1S/C26H42N2O4/c1-22(2,3)32-21(30)28-24(6,7)15-20(27)26(23(4,5)16-25(28,8)9)14-18(29)17-12-10-11-13-19(17)31-26/h10-13,18,20,29H,14-16,27H2,1-9H3
InChIKeyFTSLQDRXPOBUSO-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.18
Rot. Bonds

About tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate

tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate (PubChem CID 166806835) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate
PubChem CID166806835
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Nametert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)CC(N)C2(CC(O)c3ccccc3O2)C(C)(C)CC1(C)C
InChIInChI=1S/C26H42N2O4/c1-22(2,3)32-21(30)28-24(6,7)15-20(27)26(23(4,5)16-25(28,8)9)14-18(29)17-12-10-11-13-19(17)31-26/h10-13,18,20,29H,14-16,27H2,1-9H3
InChIKeyFTSLQDRXPOBUSO-UHFFFAOYSA-N
XLogP5.18
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate
CID 123153532
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl (4S)-4,7-dihydroxyspiro[3,4-dihydrochromene-2,3'-azetidine]-1'-carboxylate
CID 129498949
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
(4R)-2-(1-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104950040
2-(1-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 114714861
(4R)-2,2-diethyl-3,4-dihydrochromen-4-ol
CID 104950045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate?
The IUPAC name of tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate (CID 166806835) is tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate?
The canonical SMILES for tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)CC(N)C2(CC(O)c3ccccc3O2)C(C)(C)CC1(C)C.
What is the InChIKey of tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate?
The InChIKey is FTSLQDRXPOBUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-22(2,3)32-21(30)28-24(6,7)15-20(27)26(23(4,5)16-25(28,8)9)14-18(29)17-12-10-11-13-19(17)31-26/h10-13,18,20,29H,14-16,27H2,1-9H3.
What are the key properties of tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate?
tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate has a molecular weight of 446.63 g/mol, XLogP of 5.18, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6'-amino-4-hydroxy-2',2',4',4',8',8'-hexamethylspiro[3,4-dihydrochromene-2,5'-azocane]-1'-carboxylate is sourced from PubChem (CID 166806835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).