(5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one

C13H15IO3 — CID 11382390

IUPAC(5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one
SMILESO=C1CC[C@@H]([C@H](I)COCc2ccccc2)O1
InChIInChI=1S/C13H15IO3/c14-11(12-6-7-13(15)17-12)9-16-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m1/s1
InChIKeyWIHJCPHDZGGYHV-NEPJUHHUSA-N
MW346.16 g/mol
LogP2.71
Rot. Bonds5

About (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one

(5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one (PubChem CID 11382390) has the molecular formula C13H15IO3 and a molecular weight of 346.16 g/mol. Its IUPAC name is (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one
PubChem CID11382390
Molecular FormulaC13H15IO3
Molecular Weight346.16 g/mol
Exact Mass346.01
IUPAC Name(5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one
SMILESO=C1CC[C@@H]([C@H](I)COCc2ccccc2)O1
InChIInChI=1S/C13H15IO3/c14-11(12-6-7-13(15)17-12)9-16-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m1/s1
InChIKeyWIHJCPHDZGGYHV-NEPJUHHUSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 52.71
H-Bond Donors ≤ 50
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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Related Compounds

tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
benzyl 2-(5-oxooxolan-2-yl)propanoate
CID 167309507
(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one
CID 11139931
(5S)-5-[(1R)-1-hydroxy-2-phenylethyl]oxolan-2-one
CID 10867470
5-phenylmethoxyoxolan-2-one
CID 67674906
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate
CID 86752104
ethyl (4R)-4-[(2R)-5-oxooxolan-2-yl]-4-phenylmethoxybutanoate
CID 10086471
(5R)-5-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxy-4-phenylmethoxybutyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
CID 11188896
(5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxy-4-phenylmethoxybutyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
CID 11177177

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one (CID 11382390) is (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one is O=C1CC[C@@H]([C@H](I)COCc2ccccc2)O1.
What is the InChIKey of (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one?
The InChIKey is WIHJCPHDZGGYHV-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15IO3/c14-11(12-6-7-13(15)17-12)9-16-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m1/s1.
What are the key properties of (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one?
(5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one has a molecular weight of 346.16 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-1-iodo-2-phenylmethoxyethyl]oxolan-2-one is sourced from PubChem (CID 11382390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).