bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate

C48H72N2O8 — CID 145238067

IUPACbis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate
SMILESCC1(COC(=O)c2ccc(C(=O)OCC3(C)COC4(CC5(CCCCC5)NC5(CCCCC5)C4)OC3)cc2)COC2(CC3(CCCCC3)NC3(CCCCC3)C2)OC1
InChIInChI=1S/C48H72N2O8/c1-41(33-55-47(56-34-41)27-43(19-7-3-8-20-43)49-44(28-47)21-9-4-10-22-44)31-53-39(51)37-15-17-38(18-16-37)40(52)54-32-42(2)35-57-48(58-36-42)29-45(23-11-5-12-24-45)50-46(30-48)25-13-6-14-26-46/h15-18,49-50H,3-14,19-36H2,1-2H3
InChIKeyYWDCCAKJBYSILY-UHFFFAOYSA-N
MW805.11 g/mol
LogP9.08
Rot. Bonds6

About bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate

bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate (PubChem CID 145238067) has the molecular formula C48H72N2O8 and a molecular weight of 805.11 g/mol. Its IUPAC name is bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate
PubChem CID145238067
Molecular FormulaC48H72N2O8
Molecular Weight805.11 g/mol
Exact Mass804.53
IUPAC Namebis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate
SMILESCC1(COC(=O)c2ccc(C(=O)OCC3(C)COC4(CC5(CCCCC5)NC5(CCCCC5)C4)OC3)cc2)COC2(CC3(CCCCC3)NC3(CCCCC3)C2)OC1
InChIInChI=1S/C48H72N2O8/c1-41(33-55-47(56-34-41)27-43(19-7-3-8-20-43)49-44(28-47)21-9-4-10-22-44)31-53-39(51)37-15-17-38(18-16-37)40(52)54-32-42(2)35-57-48(58-36-42)29-45(23-11-5-12-24-45)50-46(30-48)25-13-6-14-26-46/h15-18,49-50H,3-14,19-36H2,1-2H3
InChIKeyYWDCCAKJBYSILY-UHFFFAOYSA-N
XLogP9.08
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.11
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate (CID 145238067) is bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate is CC1(COC(=O)c2ccc(C(=O)OCC3(C)COC4(CC5(CCCCC5)NC5(CCCCC5)C4)OC3)cc2)COC2(CC3(CCCCC3)NC3(CCCCC3)C2)OC1.
What is the InChIKey of bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate?
The InChIKey is YWDCCAKJBYSILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N2O8/c1-41(33-55-47(56-34-41)27-43(19-7-3-8-20-43)49-44(28-47)21-9-4-10-22-44)31-53-39(51)37-15-17-38(18-16-37)40(52)54-32-42(2)35-57-48(58-36-42)29-45(23-11-5-12-24-45)50-46(30-48)25-13-6-14-26-46/h15-18,49-50H,3-14,19-36H2,1-2H3.
What are the key properties of bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate?
bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate has a molecular weight of 805.11 g/mol, XLogP of 9.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 145238067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).