(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one

C8H13IO2 — CID 10849462

IUPAC(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one
SMILESCC[C@H]1[C@H](CI)OC(=O)[C@H]1C
InChIInChI=1S/C8H13IO2/c1-3-6-5(2)8(10)11-7(6)4-9/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyRBWJIUAWIBJCIK-XVMARJQXSA-N
MW268.09 g/mol
LogP2.01
Rot. Bonds2

About (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one

(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one (PubChem CID 10849462) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one
PubChem CID10849462
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Name(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one
SMILESCC[C@H]1[C@H](CI)OC(=O)[C@H]1C
InChIInChI=1S/C8H13IO2/c1-3-6-5(2)8(10)11-7(6)4-9/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyRBWJIUAWIBJCIK-XVMARJQXSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.01
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)-5-(iodomethyl)-3-methyl-4-propyloxolan-2-one
CID 11076883
5,6-diethyl-4-hydroxy-3-methyloxan-2-one;5-ethyl-4-hydroxy-3,6-dimethyloxan-2-one
CID 158583013
4-butyl-3-methyloxetan-2-one
CID 173294472
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(2S,3R,4S)-2-ethyl-4-methyl-5-oxooxolane-3-carboxylic acid
CID 102013083
4-(2-methoxypropyl)-3-methyloxetan-2-one
CID 21337451
(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione
CID 53348666
3-ethyloxiran-2-one
CID 21297762
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(3R,4S,5S)-5-(hydroxymethyl)-3-methyl-4-(nitromethyl)oxolan-2-one
CID 102463849
3-chloro-5-ethyl-4-methyloxolan-2-one
CID 126550365
(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
CID 100992278

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one (CID 10849462) is (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one is CC[C@H]1[C@H](CI)OC(=O)[C@H]1C.
What is the InChIKey of (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one?
The InChIKey is RBWJIUAWIBJCIK-XVMARJQXSA-N. The full InChI is InChI=1S/C8H13IO2/c1-3-6-5(2)8(10)11-7(6)4-9/h5-7H,3-4H2,1-2H3/t5-,6+,7-/m0/s1.
What are the key properties of (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one?
(3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one has a molecular weight of 268.09 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-ethyl-5-(iodomethyl)-3-methyloxolan-2-one is sourced from PubChem (CID 10849462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).