[3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate

C23H28N2O6S — CID 583557

IUPAC[3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3OCC(O3)C(N3CCN(c4ccccc4)CC3)C2O)cc1
InChIInChI=1S/C23H28N2O6S/c1-16-7-9-18(10-8-16)32(27,28)31-22-21(26)20(19-15-29-23(22)30-19)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10,19-23,26H,11-15H2,1H3
InChIKeyAVFZRYKIJMCZAT-UHFFFAOYSA-N
MW460.55 g/mol
LogP1.38
Rot. Bonds5

About [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate

[3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 583557) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
PubChem CID583557
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name[3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3OCC(O3)C(N3CCN(c4ccccc4)CC3)C2O)cc1
InChIInChI=1S/C23H28N2O6S/c1-16-7-9-18(10-8-16)32(27,28)31-22-21(26)20(19-15-29-23(22)30-19)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10,19-23,26H,11-15H2,1H3
InChIKeyAVFZRYKIJMCZAT-UHFFFAOYSA-N
XLogP1.38
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,3S,4R,5R)-3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 22216552
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827
2-amino-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419572
[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 19181334
[(1S,2S,3R,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-propan-2-ylazanium
CID 18390588
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 51895319
[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzenesulfonate
CID 124525780
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (CID 583557) is [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3OCC(O3)C(N3CCN(c4ccccc4)CC3)C2O)cc1.
What is the InChIKey of [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is AVFZRYKIJMCZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-16-7-9-18(10-8-16)32(27,28)31-22-21(26)20(19-15-29-23(22)30-19)25-13-11-24(12-14-25)17-5-3-2-4-6-17/h2-10,19-23,26H,11-15H2,1H3.
What are the key properties of [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
[3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 460.55 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 583557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).