7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one

C15H23IO3 — CID 118301986

IUPAC7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one
SMILESCC(C)CC12CC(=O)C(C)(O1)C1CCC(I)C1C2O
InChIInChI=1S/C15H23IO3/c1-8(2)6-15-7-11(17)14(3,19-15)9-4-5-10(16)12(9)13(15)18/h8-10,12-13,18H,4-7H2,1-3H3
InChIKeyKFXNKOBVLZYKII-UHFFFAOYSA-N
MW378.25 g/mol
LogP2.72
Rot. Bonds2

About 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one

7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one (PubChem CID 118301986) has the molecular formula C15H23IO3 and a molecular weight of 378.25 g/mol. Its IUPAC name is 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one.

Molecular Properties

Compound Name7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one
PubChem CID118301986
Molecular FormulaC15H23IO3
Molecular Weight378.25 g/mol
Exact Mass378.07
IUPAC Name7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one
SMILESCC(C)CC12CC(=O)C(C)(O1)C1CCC(I)C1C2O
InChIInChI=1S/C15H23IO3/c1-8(2)6-15-7-11(17)14(3,19-15)9-4-5-10(16)12(9)13(15)18/h8-10,12-13,18H,4-7H2,1-3H3
InChIKeyKFXNKOBVLZYKII-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one?
The IUPAC name of 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one (CID 118301986) is 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one.
What is the SMILES notation for 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one?
The canonical SMILES for 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one is CC(C)CC12CC(=O)C(C)(O1)C1CCC(I)C1C2O.
What is the InChIKey of 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one?
The InChIKey is KFXNKOBVLZYKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IO3/c1-8(2)6-15-7-11(17)14(3,19-15)9-4-5-10(16)12(9)13(15)18/h8-10,12-13,18H,4-7H2,1-3H3.
What are the key properties of 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one?
7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one has a molecular weight of 378.25 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-iodo-1-methyl-8-(2-methylpropyl)-11-oxatricyclo[6.2.1.02,6]undecan-10-one is sourced from PubChem (CID 118301986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).