20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate

C56H80NO7+ — CID 172567620

IUPAC20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C56H80NO7/c1-55(2,3)63-52(59)38-28-17-15-13-11-9-7-5-4-6-8-10-12-14-16-27-37-51(58)62-53(45-31-21-18-22-32-45)64-56(46-33-23-19-24-34-46,47-35-25-20-26-36-47)54(60)61-50-43-48-39-40-49(44-50)57(48)41-29-30-42-57/h18-26,31-36,48-50,53H,4-17,27-30,37-44H2,1-3H3/q+1
InChIKeyXJLBBPSXQPONSG-UHFFFAOYSA-N
MW879.26 g/mol
LogP13.40
Rot. Bonds27

About 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate

20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate (PubChem CID 172567620) has the molecular formula C56H80NO7+ and a molecular weight of 879.26 g/mol. Its IUPAC name is 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate.

Molecular Properties

Compound Name20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate
PubChem CID172567620
Molecular FormulaC56H80NO7+
Molecular Weight879.26 g/mol
Exact Mass878.59
IUPAC Name20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C56H80NO7/c1-55(2,3)63-52(59)38-28-17-15-13-11-9-7-5-4-6-8-10-12-14-16-27-37-51(58)62-53(45-31-21-18-22-32-45)64-56(46-33-23-19-24-34-46,47-35-25-20-26-36-47)54(60)61-50-43-48-39-40-49(44-50)57(48)41-29-30-42-57/h18-26,31-36,48-50,53H,4-17,27-30,37-44H2,1-3H3/q+1
InChIKeyXJLBBPSXQPONSG-UHFFFAOYSA-N
XLogP13.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.26
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate?
The IUPAC name of 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate (CID 172567620) is 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate.
What is the SMILES notation for 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate?
The canonical SMILES for 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)OC(OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate?
The InChIKey is XJLBBPSXQPONSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80NO7/c1-55(2,3)63-52(59)38-28-17-15-13-11-9-7-5-4-6-8-10-12-14-16-27-37-51(58)62-53(45-31-21-18-22-32-45)64-56(46-33-23-19-24-34-46,47-35-25-20-26-36-47)54(60)61-50-43-48-39-40-49(44-50)57(48)41-29-30-42-57/h18-26,31-36,48-50,53H,4-17,27-30,37-44H2,1-3H3/q+1.
What are the key properties of 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate?
20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate has a molecular weight of 879.26 g/mol, XLogP of 13.40, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-O-tert-butyl 1-O-[(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)-phenylmethyl] icosanedioate is sourced from PubChem (CID 172567620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).