[10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate

C29H33IN2O6S — CID 118301998

IUPAC[10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate
SMILESCC(C)CC12CC(OS(=O)(=O)n3ccnc3)C(C)(O1)C1CCC(I)C1C2OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H33IN2O6S/c1-18(2)15-29-16-24(37-39(34,35)32-13-12-31-17-32)28(3,38-29)22-10-11-23(30)25(22)26(29)36-27(33)21-9-8-19-6-4-5-7-20(19)14-21/h4-9,12-14,17-18,22-26H,10-11,15-16H2,1-3H3
InChIKeyTYQZTGONBPGQDW-UHFFFAOYSA-N
MW664.56 g/mol
LogP5.55
Rot. Bonds7

About [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate

[10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate (PubChem CID 118301998) has the molecular formula C29H33IN2O6S and a molecular weight of 664.56 g/mol. Its IUPAC name is [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate
PubChem CID118301998
Molecular FormulaC29H33IN2O6S
Molecular Weight664.56 g/mol
Exact Mass664.11
IUPAC Name[10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate
SMILESCC(C)CC12CC(OS(=O)(=O)n3ccnc3)C(C)(O1)C1CCC(I)C1C2OC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H33IN2O6S/c1-18(2)15-29-16-24(37-39(34,35)32-13-12-31-17-32)28(3,38-29)22-10-11-23(30)25(22)26(29)36-27(33)21-9-8-19-6-4-5-7-20(19)14-21/h4-9,12-14,17-18,22-26H,10-11,15-16H2,1-3H3
InChIKeyTYQZTGONBPGQDW-UHFFFAOYSA-N
XLogP5.55
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate?
The IUPAC name of [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate (CID 118301998) is [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate?
The canonical SMILES for [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate is CC(C)CC12CC(OS(=O)(=O)n3ccnc3)C(C)(O1)C1CCC(I)C1C2OC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate?
The InChIKey is TYQZTGONBPGQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33IN2O6S/c1-18(2)15-29-16-24(37-39(34,35)32-13-12-31-17-32)28(3,38-29)22-10-11-23(30)25(22)26(29)36-27(33)21-9-8-19-6-4-5-7-20(19)14-21/h4-9,12-14,17-18,22-26H,10-11,15-16H2,1-3H3.
What are the key properties of [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate?
[10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate has a molecular weight of 664.56 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-imidazol-1-ylsulfonyloxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 118301998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).