(3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one

C11H19IO2 — CID 10902964

IUPAC(3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one
SMILESCC(C)(C)C[C@@H]1C(=O)OCC[C@H]1CI
InChIInChI=1S/C11H19IO2/c1-11(2,3)6-9-8(7-12)4-5-14-10(9)13/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyCHNLXUOAGKDVII-IUCAKERBSA-N
MW310.18 g/mol
LogP3.04
Rot. Bonds2

About (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one

(3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one (PubChem CID 10902964) has the molecular formula C11H19IO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one
PubChem CID10902964
Molecular FormulaC11H19IO2
Molecular Weight310.18 g/mol
Exact Mass310.04
IUPAC Name(3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one
SMILESCC(C)(C)C[C@@H]1C(=O)OCC[C@H]1CI
InChIInChI=1S/C11H19IO2/c1-11(2,3)6-9-8(7-12)4-5-14-10(9)13/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyCHNLXUOAGKDVII-IUCAKERBSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one?
The IUPAC name of (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one (CID 10902964) is (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one.
What is the SMILES notation for (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one?
The canonical SMILES for (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one is CC(C)(C)C[C@@H]1C(=O)OCC[C@H]1CI.
What is the InChIKey of (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one?
The InChIKey is CHNLXUOAGKDVII-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19IO2/c1-11(2,3)6-9-8(7-12)4-5-14-10(9)13/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one?
(3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one has a molecular weight of 310.18 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2,2-dimethylpropyl)-4-(iodomethyl)oxan-2-one is sourced from PubChem (CID 10902964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).