bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate

C46H60N2O12+2 — CID 157214408

IUPACbis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
SMILESCC(=O)Oc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C2CCCC(C(=O)OC4C[C@H]5CC[C@@H](C4)[N+]5(C)Cc4ccc(OC(C)=O)c(OC(C)=O)c4)C2)C3)cc1OC(C)=O
InChIInChI=1S/C46H60N2O12/c1-27(49)55-41-16-10-31(18-43(41)57-29(3)51)25-47(5)35-12-13-36(47)22-39(21-35)59-45(53)33-8-7-9-34(20-33)46(54)60-40-23-37-14-15-38(24-40)48(37,6)26-32-11-17-42(56-28(2)50)44(19-32)58-30(4)52/h10-11,16-19,33-40H,7-9,12-15,20-26H2,1-6H3/q+2/t33?,34?,35-,36+,37-,38+,39?,40?,47?,48?
InChIKeyQYMSKFLFMDFTRY-DISJIQLLSA-N
MW832.99 g/mol
LogP6.26
Rot. Bonds12

About bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate

bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate (PubChem CID 157214408) has the molecular formula C46H60N2O12+2 and a molecular weight of 832.99 g/mol. Its IUPAC name is bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
PubChem CID157214408
Molecular FormulaC46H60N2O12+2
Molecular Weight832.99 g/mol
Exact Mass832.41
IUPAC Namebis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
SMILESCC(=O)Oc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C2CCCC(C(=O)OC4C[C@H]5CC[C@@H](C4)[N+]5(C)Cc4ccc(OC(C)=O)c(OC(C)=O)c4)C2)C3)cc1OC(C)=O
InChIInChI=1S/C46H60N2O12/c1-27(49)55-41-16-10-31(18-43(41)57-29(3)51)25-47(5)35-12-13-36(47)22-39(21-35)59-45(53)33-8-7-9-34(20-33)46(54)60-40-23-37-14-15-38(24-40)48(37,6)26-32-11-17-42(56-28(2)50)44(19-32)58-30(4)52/h10-11,16-19,33-40H,7-9,12-15,20-26H2,1-6H3/q+2/t33?,34?,35-,36+,37-,38+,39?,40?,47?,48?
InChIKeyQYMSKFLFMDFTRY-DISJIQLLSA-N
XLogP6.26
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.99
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate
CID 57120003
bis[(1S,5R)-8-[(3,5-dimethoxy-4-propanoyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
CID 15434195
1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid
CID 22615879
2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide
CID 173269689
2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid
CID 57179441
[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate
CID 23452567
[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate
CID 172997824
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
[8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847395
[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 155926067
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
CID 139641556

Frequently Asked Questions

What is the IUPAC name of bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate (CID 157214408) is bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate is CC(=O)Oc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C2CCCC(C(=O)OC4C[C@H]5CC[C@@H](C4)[N+]5(C)Cc4ccc(OC(C)=O)c(OC(C)=O)c4)C2)C3)cc1OC(C)=O.
What is the InChIKey of bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate?
The InChIKey is QYMSKFLFMDFTRY-DISJIQLLSA-N. The full InChI is InChI=1S/C46H60N2O12/c1-27(49)55-41-16-10-31(18-43(41)57-29(3)51)25-47(5)35-12-13-36(47)22-39(21-35)59-45(53)33-8-7-9-34(20-33)46(54)60-40-23-37-14-15-38(24-40)48(37,6)26-32-11-17-42(56-28(2)50)44(19-32)58-30(4)52/h10-11,16-19,33-40H,7-9,12-15,20-26H2,1-6H3/q+2/t33?,34?,35-,36+,37-,38+,39?,40?,47?,48?.
What are the key properties of bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate?
bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate has a molecular weight of 832.99 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 157214408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).