(5R,6S)-5-iodo-6-methyloxan-2-one

C6H9IO2 — CID 134865447

IUPAC(5R,6S)-5-iodo-6-methyloxan-2-one
SMILESC[C@@H]1OC(=O)CC[C@H]1I
InChIInChI=1S/C6H9IO2/c1-4-5(7)2-3-6(8)9-4/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyCIMLAGOBNKPTEY-CRCLSJGQSA-N
MW240.04 g/mol
LogP1.52
Rot. Bonds

About (5R,6S)-5-iodo-6-methyloxan-2-one

(5R,6S)-5-iodo-6-methyloxan-2-one (PubChem CID 134865447) has the molecular formula C6H9IO2 and a molecular weight of 240.04 g/mol. Its IUPAC name is (5R,6S)-5-iodo-6-methyloxan-2-one.

Molecular Properties

Compound Name(5R,6S)-5-iodo-6-methyloxan-2-one
PubChem CID134865447
Molecular FormulaC6H9IO2
Molecular Weight240.04 g/mol
Exact Mass239.96
IUPAC Name(5R,6S)-5-iodo-6-methyloxan-2-one
SMILESC[C@@H]1OC(=O)CC[C@H]1I
InChIInChI=1S/C6H9IO2/c1-4-5(7)2-3-6(8)9-4/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyCIMLAGOBNKPTEY-CRCLSJGQSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.04
LogP ≤ 51.52
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

CID 167346597
CID 167346597
5-methyloxolan-2-one
CID 69397003
5-iodooxolan-2-one
CID 89119315
(5R,6S)-5-(dimethylamino)-6-methyloxan-2-one
CID 10920770
(5R,6R)-5-ethenyl-6-methyloxan-2-one
CID 11320973
(5R,6S)-5-iodo-6-pentyloxan-2-one
CID 132521395
9,10-dimethyloxecan-2-one
CID 102227238
6-methyloxan-2-one;5-methyloxolan-2-one
CID 142135496
6-methyl-5-pentyloxan-2-one
CID 170782002
5-(1-iodoethyl)oxolan-2-one
CID 101198694
6-methyloxan-2-one
CID 160564586
(5S,6R)-5-iodo-6-naphthalen-1-yloxan-2-one
CID 132521384

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-iodo-6-methyloxan-2-one?
The IUPAC name of (5R,6S)-5-iodo-6-methyloxan-2-one (CID 134865447) is (5R,6S)-5-iodo-6-methyloxan-2-one.
What is the SMILES notation for (5R,6S)-5-iodo-6-methyloxan-2-one?
The canonical SMILES for (5R,6S)-5-iodo-6-methyloxan-2-one is C[C@@H]1OC(=O)CC[C@H]1I.
What is the InChIKey of (5R,6S)-5-iodo-6-methyloxan-2-one?
The InChIKey is CIMLAGOBNKPTEY-CRCLSJGQSA-N. The full InChI is InChI=1S/C6H9IO2/c1-4-5(7)2-3-6(8)9-4/h4-5H,2-3H2,1H3/t4-,5+/m0/s1.
What are the key properties of (5R,6S)-5-iodo-6-methyloxan-2-one?
(5R,6S)-5-iodo-6-methyloxan-2-one has a molecular weight of 240.04 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-iodo-6-methyloxan-2-one is sourced from PubChem (CID 134865447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).