(3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one

C9H15IO2 — CID 11076883

IUPAC(3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one
SMILESCCC[C@H]1[C@H](CI)OC(=O)[C@H]1C
InChIInChI=1S/C9H15IO2/c1-3-4-7-6(2)9(11)12-8(7)5-10/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyLMNRHNSDRAICCC-RNJXMRFFSA-N
MW282.12 g/mol
LogP2.40
Rot. Bonds3

About (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one

(3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one (PubChem CID 11076883) has the molecular formula C9H15IO2 and a molecular weight of 282.12 g/mol. Its IUPAC name is (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one
PubChem CID11076883
Molecular FormulaC9H15IO2
Molecular Weight282.12 g/mol
Exact Mass282.01
IUPAC Name(3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one
SMILESCCC[C@H]1[C@H](CI)OC(=O)[C@H]1C
InChIInChI=1S/C9H15IO2/c1-3-4-7-6(2)9(11)12-8(7)5-10/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m0/s1
InChIKeyLMNRHNSDRAICCC-RNJXMRFFSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 52.40
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

(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one
CID 10849462
4-butyl-3-methyloxetan-2-one
CID 173294472
(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
CID 100992278
N-[(2R,3S,4R)-4-methyl-5-oxo-2-propyloxolan-3-yl]acetamide
CID 11401374
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
(3R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one;bis((3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);bis((3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one);(3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-propyloxan-2-one
CID 162184369
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 10011998
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
CID 102013083
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one (CID 11076883) is (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one is CCC[C@H]1[C@H](CI)OC(=O)[C@H]1C.
What is the InChIKey of (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one?
The InChIKey is LMNRHNSDRAICCC-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H15IO2/c1-3-4-7-6(2)9(11)12-8(7)5-10/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m0/s1.
What are the key properties of (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one?
(3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one has a molecular weight of 282.12 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one is sourced from PubChem (CID 11076883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).