2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide

C23H31Br2NO8 — CID 173269689

IUPAC2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide
SMILESBr.Br.CC(=O)Oc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(C(CC(=O)O)C(=O)[O-])C3)cc1OC(C)=O
InChIInChI=1S/C23H29NO8.2BrH/c1-13(25)31-20-7-4-15(8-21(20)32-14(2)26)12-24(3)17-5-6-18(24)10-16(9-17)19(23(29)30)11-22(27)28;;/h4,7-8,16-19H,5-6,9-12H2,1-3H3,(H-,27,28,29,30);2*1H/t16?,17-,18+,19?,24?;;
InChIKeyOPONMBSFKKLRTI-IAKFQEALSA-N
MW609.31 g/mol
LogP2.42
Rot. Bonds8

About 2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide

2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide (PubChem CID 173269689) has the molecular formula C23H31Br2NO8 and a molecular weight of 609.31 g/mol. Its IUPAC name is 2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide.

Molecular Properties

Compound Name2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide
PubChem CID173269689
Molecular FormulaC23H31Br2NO8
Molecular Weight609.31 g/mol
Exact Mass607.04
IUPAC Name2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide
SMILESBr.Br.CC(=O)Oc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(C(CC(=O)O)C(=O)[O-])C3)cc1OC(C)=O
InChIInChI=1S/C23H29NO8.2BrH/c1-13(25)31-20-7-4-15(8-21(20)32-14(2)26)12-24(3)17-5-6-18(24)10-16(9-17)19(23(29)30)11-22(27)28;;/h4,7-8,16-19H,5-6,9-12H2,1-3H3,(H-,27,28,29,30);2*1H/t16?,17-,18+,19?,24?;;
InChIKeyOPONMBSFKKLRTI-IAKFQEALSA-N
XLogP2.42
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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
bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate
CID 57120003
bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
CID 157214408
2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid
CID 57179441
[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate
CID 172997824
[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate
CID 23452567
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
CID 139641556
[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 24738427

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide?
The IUPAC name of 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) is 2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide.
What is the SMILES notation for 2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide?
The canonical SMILES for 2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide is Br.Br.CC(=O)Oc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(C(CC(=O)O)C(=O)[O-])C3)cc1OC(C)=O.
What is the InChIKey of 2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide?
The InChIKey is OPONMBSFKKLRTI-IAKFQEALSA-N. The full InChI is InChI=1S/C23H29NO8.2BrH/c1-13(25)31-20-7-4-15(8-21(20)32-14(2)26)12-24(3)17-5-6-18(24)10-16(9-17)19(23(29)30)11-22(27)28;;/h4,7-8,16-19H,5-6,9-12H2,1-3H3,(H-,27,28,29,30);2*1H/t16?,17-,18+,19?,24?;;.
What are the key properties of 2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide?
2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide has a molecular weight of 609.31 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide is sourced from PubChem (CID 173269689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).