tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate

C33H37NO3 — CID 175973659

IUPACtert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCC2(CCc3cc(N=C(c4ccccc4)c4ccccc4)ccc32)CC1
InChIInChI=1S/C33H37NO3/c1-31(2,3)37-29(35)23-33(36)20-18-32(19-21-33)17-16-26-22-27(14-15-28(26)32)34-30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,22,36H,16-21,23H2,1-3H3
InChIKeyZHWINRWTUKGFGP-UHFFFAOYSA-N
MW495.66 g/mol
LogP7.08
Rot. Bonds5

About tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate

tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate (PubChem CID 175973659) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate
PubChem CID175973659
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Nametert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCC2(CCc3cc(N=C(c4ccccc4)c4ccccc4)ccc32)CC1
InChIInChI=1S/C33H37NO3/c1-31(2,3)37-29(35)23-33(36)20-18-32(19-21-33)17-16-26-22-27(14-15-28(26)32)34-30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,22,36H,16-21,23H2,1-3H3
InChIKeyZHWINRWTUKGFGP-UHFFFAOYSA-N
XLogP7.08
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate?
The IUPAC name of tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate (CID 175973659) is tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate is CC(C)(C)OC(=O)CC1(O)CCC2(CCc3cc(N=C(c4ccccc4)c4ccccc4)ccc32)CC1.
What is the InChIKey of tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate?
The InChIKey is ZHWINRWTUKGFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO3/c1-31(2,3)37-29(35)23-33(36)20-18-32(19-21-33)17-16-26-22-27(14-15-28(26)32)34-30(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,22,36H,16-21,23H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate?
tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate has a molecular weight of 495.66 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate is sourced from PubChem (CID 175973659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).