(3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one

C13H23IO3 — CID 134989538

IUPAC(3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one
SMILESCC(C)CO[C@H]1C[C@@H]([C@H](I)CC(C)C)OC1=O
InChIInChI=1S/C13H23IO3/c1-8(2)5-10(14)11-6-12(13(15)17-11)16-7-9(3)4/h8-12H,5-7H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyWGJVWZFHFKXBBC-WOPDTQHZSA-N
MW354.23 g/mol
LogP3.19
Rot. Bonds6

About (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one

(3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one (PubChem CID 134989538) has the molecular formula C13H23IO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one
PubChem CID134989538
Molecular FormulaC13H23IO3
Molecular Weight354.23 g/mol
Exact Mass354.07
IUPAC Name(3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one
SMILESCC(C)CO[C@H]1C[C@@H]([C@H](I)CC(C)C)OC1=O
InChIInChI=1S/C13H23IO3/c1-8(2)5-10(14)11-6-12(13(15)17-11)16-7-9(3)4/h8-12H,5-7H2,1-4H3/t10-,11+,12+/m1/s1
InChIKeyWGJVWZFHFKXBBC-WOPDTQHZSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.19
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

5-Butyl-4-(iodomethyl)oxolan-2-one
CID 10826718
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-cyclopentyl-2-iodoacetate
CID 11824686
(3S,5R)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one
CID 134918759
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate
CID 134919574
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-iodopropanoate
CID 134919596
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-cyclopentyl-2-iodoacetate
CID 134988647
(5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one
CID 135075447
[(3S,5R)-5-(2-methylpropyl)-2-oxooxolan-3-yl] acetate
CID 15880020
(3r,5r)-3-Heptyl-5-iodomethyl-dihydrofuran-2-one
CID 10903418
(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
CID 10990947
5-(1-Iodohexyl)-4-methyloxolan-2-one
CID 85720596
2-[2-(1-Iodo-2-methyl-1-oxopropan-2-yl)oxyethoxy]ethyl 7-methyl-6-oxooctanoate
CID 122627009

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one (CID 134989538) is (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one is CC(C)CO[C@H]1C[C@@H]([C@H](I)CC(C)C)OC1=O.
What is the InChIKey of (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one?
The InChIKey is WGJVWZFHFKXBBC-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H23IO3/c1-8(2)5-10(14)11-6-12(13(15)17-11)16-7-9(3)4/h8-12H,5-7H2,1-4H3/t10-,11+,12+/m1/s1.
What are the key properties of (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one?
(3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one has a molecular weight of 354.23 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1R)-1-iodo-3-methylbutyl]-3-(2-methylpropoxy)oxolan-2-one is sourced from PubChem (CID 134989538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).