(5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one

C7H9IO2 — CID 89059197

IUPAC(5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one
SMILESC=C1C[C@@H](C)[C@@H](I)OC1=O
InChIInChI=1S/C7H9IO2/c1-4-3-5(2)7(9)10-6(4)8/h4,6H,2-3H2,1H3/t4-,6+/m1/s1
InChIKeyHRXOEIDHCFVUSY-XINAWCOVSA-N
MW252.05 g/mol
LogP1.89
Rot. Bonds

About (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one

(5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one (PubChem CID 89059197) has the molecular formula C7H9IO2 and a molecular weight of 252.05 g/mol. Its IUPAC name is (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one.

Molecular Properties

Compound Name(5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one
PubChem CID89059197
Molecular FormulaC7H9IO2
Molecular Weight252.05 g/mol
Exact Mass251.96
IUPAC Name(5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one
SMILESC=C1C[C@@H](C)[C@@H](I)OC1=O
InChIInChI=1S/C7H9IO2/c1-4-3-5(2)7(9)10-6(4)8/h4,6H,2-3H2,1H3/t4-,6+/m1/s1
InChIKeyHRXOEIDHCFVUSY-XINAWCOVSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.05
LogP ≤ 51.89
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylenetetrahydro-2H-pyran-2-one
CID 642754
4,5-Dimethyl-3-methylenetetrahydro-2h-pyran-2-one
CID 59460105
5-(Iodomethylidene)-3,4-dimethyloxan-2-one
CID 69120138
5,5-Dimethyl-3-methylideneoxan-2-one
CID 12408230
4-Methyl-3-methylideneoxan-2-one
CID 14112272
3-Methylidene-4-propan-2-yloxan-2-one
CID 53634108
5-Ethyl-3-methylideneoxan-2-one
CID 54304882
4-Ethyl-3-methylideneoxan-2-one
CID 54370930
5-Methyl-3-methylideneoxan-2-one
CID 54459530
4,5,5-Trimethyl-3-methylideneoxan-2-one
CID 59460123
(5E)-5-(iodomethylidene)-3,4-dimethyloxan-2-one
CID 69120131
3,5-Dimethylideneoxan-2-one
CID 70671091

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one?
The IUPAC name of (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one (CID 89059197) is (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one.
What is the SMILES notation for (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one?
The canonical SMILES for (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one is C=C1C[C@@H](C)[C@@H](I)OC1=O.
What is the InChIKey of (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one?
The InChIKey is HRXOEIDHCFVUSY-XINAWCOVSA-N. The full InChI is InChI=1S/C7H9IO2/c1-4-3-5(2)7(9)10-6(4)8/h4,6H,2-3H2,1H3/t4-,6+/m1/s1.
What are the key properties of (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one?
(5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one has a molecular weight of 252.05 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one is sourced from PubChem (CID 89059197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).