(6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione

C15H17IO3 — CID 1016627

IUPAC(6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)O[C@H](c2ccccc2I)C(C)(C)C1=O
InChIInChI=1S/C15H17IO3/c1-14(2)11(9-7-5-6-8-10(9)16)19-13(18)15(3,4)12(14)17/h5-8,11H,1-4H3/t11-/m1/s1
InChIKeyYOWBFWKVCTVKTJ-LLVKDONJSA-N
MW372.20 g/mol
LogP3.51
Rot. Bonds1

About (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione

(6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 1016627) has the molecular formula C15H17IO3 and a molecular weight of 372.20 g/mol. Its IUPAC name is (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name(6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID1016627
Molecular FormulaC15H17IO3
Molecular Weight372.20 g/mol
Exact Mass372.02
IUPAC Name(6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)O[C@H](c2ccccc2I)C(C)(C)C1=O
InChIInChI=1S/C15H17IO3/c1-14(2)11(9-7-5-6-8-10(9)16)19-13(18)15(3,4)12(14)17/h5-8,11H,1-4H3/t11-/m1/s1
InChIKeyYOWBFWKVCTVKTJ-LLVKDONJSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 723175
(6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 706505
3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione
CID 2945987
(6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 7303502
(3R)-3-(2-fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 706112
3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione
CID 2946381
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 706721
(4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one
CID 139125471
2-(2-iodophenyl)-3-phenyloxirane
CID 12728141
(1S,4R,8R)-4,6-dibromo-8-(2-iodophenyl)-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 101273738
(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
CID 837878
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione (CID 1016627) is (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione is CC1(C)C(=O)O[C@H](c2ccccc2I)C(C)(C)C1=O.
What is the InChIKey of (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is YOWBFWKVCTVKTJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17IO3/c1-14(2)11(9-7-5-6-8-10(9)16)19-13(18)15(3,4)12(14)17/h5-8,11H,1-4H3/t11-/m1/s1.
What are the key properties of (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
(6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 372.20 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-iodophenyl)-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 1016627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).