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

C21H25NO6S — CID 71710410

IUPAC[3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3OCC(O3)C(NC(C)c3ccccc3)C2O)cc1
InChIInChI=1S/C21H25NO6S/c1-13-8-10-16(11-9-13)29(24,25)28-20-19(23)18(17-12-26-21(20)27-17)22-14(2)15-6-4-3-5-7-15/h3-11,14,17-23H,12H2,1-2H3
InChIKeyDXIMAQSOGTXDBC-UHFFFAOYSA-N
MW419.50 g/mol
LogP1.90
Rot. Bonds6

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

[3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 71710410) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
PubChem CID71710410
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3OCC(O3)C(NC(C)c3ccccc3)C2O)cc1
InChIInChI=1S/C21H25NO6S/c1-13-8-10-16(11-9-13)29(24,25)28-20-19(23)18(17-12-26-21(20)27-17)22-14(2)15-6-4-3-5-7-15/h3-11,14,17-23H,12H2,1-2H3
InChIKeyDXIMAQSOGTXDBC-UHFFFAOYSA-N
XLogP1.90
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (CID 71710410) is [3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3OCC(O3)C(NC(C)c3ccccc3)C2O)cc1.
What is the InChIKey of [3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is DXIMAQSOGTXDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-13-8-10-16(11-9-13)29(24,25)28-20-19(23)18(17-12-26-21(20)27-17)22-14(2)15-6-4-3-5-7-15/h3-11,14,17-23H,12H2,1-2H3.
What are the key properties of [3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
[3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 419.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(1-phenylethylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71710410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).