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

C12H12FIO2 — CID 24766430

IUPAC(3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one
SMILESO=C1O[C@H](CI)[C@H](F)[C@H]1Cc1ccccc1
InChIInChI=1S/C12H12FIO2/c13-11-9(12(15)16-10(11)7-14)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-/m1/s1
InChIKeyWQCBJEBGRQRQMV-GMTAPVOTSA-N
MW334.13 g/mol
LogP2.54
Rot. Bonds3

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

(3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one (PubChem CID 24766430) has the molecular formula C12H12FIO2 and a molecular weight of 334.13 g/mol. Its IUPAC name is (3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one
PubChem CID24766430
Molecular FormulaC12H12FIO2
Molecular Weight334.13 g/mol
Exact Mass333.99
IUPAC Name(3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one
SMILESO=C1O[C@H](CI)[C@H](F)[C@H]1Cc1ccccc1
InChIInChI=1S/C12H12FIO2/c13-11-9(12(15)16-10(11)7-14)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-/m1/s1
InChIKeyWQCBJEBGRQRQMV-GMTAPVOTSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 52.54
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,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one?
The IUPAC name of (3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one (CID 24766430) is (3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one?
The canonical SMILES for (3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one is O=C1O[C@H](CI)[C@H](F)[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one?
The InChIKey is WQCBJEBGRQRQMV-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H12FIO2/c13-11-9(12(15)16-10(11)7-14)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-/m1/s1.
What are the key properties of (3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one?
(3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one has a molecular weight of 334.13 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one is sourced from PubChem (CID 24766430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).