(4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one

C6H8I2O3 — CID 89066299

IUPAC(4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one
SMILESCC1C(=O)O[C@H](I)[C@H](I)[C@@H]1O
InChIInChI=1S/C6H8I2O3/c1-2-4(9)3(7)5(8)11-6(2)10/h2-5,9H,1H3/t2?,3-,4-,5+/m1/s1
InChIKeyMHPDAQYQNQNAEL-TYNDYHEPSA-N
MW381.94 g/mol
LogP1.10
Rot. Bonds

About (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one

(4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one (PubChem CID 89066299) has the molecular formula C6H8I2O3 and a molecular weight of 381.94 g/mol. Its IUPAC name is (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one
PubChem CID89066299
Molecular FormulaC6H8I2O3
Molecular Weight381.94 g/mol
Exact Mass381.86
IUPAC Name(4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one
SMILESCC1C(=O)O[C@H](I)[C@H](I)[C@@H]1O
InChIInChI=1S/C6H8I2O3/c1-2-4(9)3(7)5(8)11-6(2)10/h2-5,9H,1H3/t2?,3-,4-,5+/m1/s1
InChIKeyMHPDAQYQNQNAEL-TYNDYHEPSA-N
XLogP1.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 51.10
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one?
The IUPAC name of (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one (CID 89066299) is (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one.
What is the SMILES notation for (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one?
The canonical SMILES for (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one is CC1C(=O)O[C@H](I)[C@H](I)[C@@H]1O.
What is the InChIKey of (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one?
The InChIKey is MHPDAQYQNQNAEL-TYNDYHEPSA-N. The full InChI is InChI=1S/C6H8I2O3/c1-2-4(9)3(7)5(8)11-6(2)10/h2-5,9H,1H3/t2?,3-,4-,5+/m1/s1.
What are the key properties of (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one?
(4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one has a molecular weight of 381.94 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-hydroxy-5,6-diiodo-3-methyloxan-2-one is sourced from PubChem (CID 89066299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).