1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one

C8H13IO4 — CID 90253566

IUPAC1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one
SMILESCC(=O)CC1OC[C@@H](I)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13IO4/c1-4(10)2-6-8(12)7(11)5(9)3-13-6/h5-8,11-12H,2-3H2,1H3/t5-,6?,7+,8+/m1/s1
InChIKeyQCBSTQRUIZPESM-BJLRKGDGSA-N
MW300.09 g/mol
LogP-0.11
Rot. Bonds2

About 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one

1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one (PubChem CID 90253566) has the molecular formula C8H13IO4 and a molecular weight of 300.09 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one
PubChem CID90253566
Molecular FormulaC8H13IO4
Molecular Weight300.09 g/mol
Exact Mass299.99
IUPAC Name1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one
SMILESCC(=O)CC1OC[C@@H](I)[C@H](O)[C@H]1O
InChIInChI=1S/C8H13IO4/c1-4(10)2-6-8(12)7(11)5(9)3-13-6/h5-8,11-12H,2-3H2,1H3/t5-,6?,7+,8+/m1/s1
InChIKeyQCBSTQRUIZPESM-BJLRKGDGSA-N
XLogP-0.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one?
The IUPAC name of 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one (CID 90253566) is 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one is CC(=O)CC1OC[C@@H](I)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one?
The InChIKey is QCBSTQRUIZPESM-BJLRKGDGSA-N. The full InChI is InChI=1S/C8H13IO4/c1-4(10)2-6-8(12)7(11)5(9)3-13-6/h5-8,11-12H,2-3H2,1H3/t5-,6?,7+,8+/m1/s1.
What are the key properties of 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one?
1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one has a molecular weight of 300.09 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-3,4-dihydroxy-5-iodooxan-2-yl]propan-2-one is sourced from PubChem (CID 90253566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).