[(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate

C21H27IO7S — CID 129215101

IUPAC[(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OS(=O)(=O)c3ccc(I)cc3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C21H27IO7S/c1-12-4-9-17-13(2)18(27-30(23,24)15-7-5-14(22)6-8-15)25-19-21(17)16(12)10-11-20(3,26-19)28-29-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16?,17?,18-,19-,20-,21-/m1/s1
InChIKeyOEIOKEFFAGEBMD-IBZBARLDSA-N
MW550.41 g/mol
LogP4.20
Rot. Bonds3

About [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate

[(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate (PubChem CID 129215101) has the molecular formula C21H27IO7S and a molecular weight of 550.41 g/mol. Its IUPAC name is [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate.

Molecular Properties

Compound Name[(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate
PubChem CID129215101
Molecular FormulaC21H27IO7S
Molecular Weight550.41 g/mol
Exact Mass550.05
IUPAC Name[(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OS(=O)(=O)c3ccc(I)cc3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C21H27IO7S/c1-12-4-9-17-13(2)18(27-30(23,24)15-7-5-14(22)6-8-15)25-19-21(17)16(12)10-11-20(3,26-19)28-29-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16?,17?,18-,19-,20-,21-/m1/s1
InChIKeyOEIOKEFFAGEBMD-IBZBARLDSA-N
XLogP4.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate?
The IUPAC name of [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate (CID 129215101) is [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate.
What is the SMILES notation for [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate?
The canonical SMILES for [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate is C[C@@H]1CCC2[C@@H](C)[C@@H](OS(=O)(=O)c3ccc(I)cc3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.
What is the InChIKey of [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate?
The InChIKey is OEIOKEFFAGEBMD-IBZBARLDSA-N. The full InChI is InChI=1S/C21H27IO7S/c1-12-4-9-17-13(2)18(27-30(23,24)15-7-5-14(22)6-8-15)25-19-21(17)16(12)10-11-20(3,26-19)28-29-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16?,17?,18-,19-,20-,21-/m1/s1.
What are the key properties of [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate?
[(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate has a molecular weight of 550.41 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-iodobenzenesulfonate is sourced from PubChem (CID 129215101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).