(4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one

C7H10FIO2 — CID 101459127

IUPAC(4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one
SMILESCC1(C)C(=O)O[C@H](CI)[C@@H]1F
InChIInChI=1S/C7H10FIO2/c1-7(2)5(8)4(3-9)11-6(7)10/h4-5H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeySLCBXLLGMCSHFG-UHNVWZDZSA-N
MW272.06 g/mol
LogP1.71
Rot. Bonds1

About (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one

(4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one (PubChem CID 101459127) has the molecular formula C7H10FIO2 and a molecular weight of 272.06 g/mol. Its IUPAC name is (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one
PubChem CID101459127
Molecular FormulaC7H10FIO2
Molecular Weight272.06 g/mol
Exact Mass271.97
IUPAC Name(4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one
SMILESCC1(C)C(=O)O[C@H](CI)[C@@H]1F
InChIInChI=1S/C7H10FIO2/c1-7(2)5(8)4(3-9)11-6(7)10/h4-5H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeySLCBXLLGMCSHFG-UHNVWZDZSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.06
LogP ≤ 51.71
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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Related Compounds

(4R,5S)-4-(iodomethyl)-3,3-dimethyl-5-pentyloxolan-2-one
CID 102355828
(4R)-4-(iodomethyl)-3,3,5,5-tetramethyloxolan-2-one
CID 102355829
(4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 66795801
(3S,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-one
CID 118423800
(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 11513798
(3S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 58701530
(4R)-4-[(1S)-1-methoxyethyl]-3,3-dimethyloxetan-2-one
CID 10487150
(2S)-3,3-dimethyl-4-oxooxetane-2-carboxylic acid
CID 95003089
(3S,9S)-4,4,6,10,10,12-hexamethyl-2,8-dioxatricyclo[7.3.0.03,7]dodeca-1(12),6-diene-5,11-dione
CID 18610603
(3R,3aS,7aR)-7a-hydroxy-3-(iodomethyl)-3,3a,6,7-tetrahydro-2-benzofuran-1-one
CID 139191755
5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-one
CID 20781355
(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one
CID 10849462

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one?
The IUPAC name of (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one (CID 101459127) is (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one.
What is the SMILES notation for (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one?
The canonical SMILES for (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one is CC1(C)C(=O)O[C@H](CI)[C@@H]1F.
What is the InChIKey of (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one?
The InChIKey is SLCBXLLGMCSHFG-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10FIO2/c1-7(2)5(8)4(3-9)11-6(7)10/h4-5H,3H2,1-2H3/t4-,5+/m1/s1.
What are the key properties of (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one?
(4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one has a molecular weight of 272.06 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-fluoro-5-(iodomethyl)-3,3-dimethyloxolan-2-one is sourced from PubChem (CID 101459127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).