(1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one

C7H9IO3 — CID 102186759

IUPAC(1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@@H]2C[C@]1(O)CC[C@@H]2I
InChIInChI=1S/C7H9IO3/c8-4-1-2-7(10)3-5(4)11-6(7)9/h4-5,10H,1-3H2/t4-,5+,7+/m0/s1
InChIKeyMPAVSUNCOMIOLI-HBPOCXIASA-N
MW268.05 g/mol
LogP0.63
Rot. Bonds

About (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one

(1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 102186759) has the molecular formula C7H9IO3 and a molecular weight of 268.05 g/mol. Its IUPAC name is (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID102186759
Molecular FormulaC7H9IO3
Molecular Weight268.05 g/mol
Exact Mass267.96
IUPAC Name(1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
SMILESO=C1O[C@@H]2C[C@]1(O)CC[C@@H]2I
InChIInChI=1S/C7H9IO3/c8-4-1-2-7(10)3-5(4)11-6(7)9/h4-5,10H,1-3H2/t4-,5+,7+/m0/s1
InChIKeyMPAVSUNCOMIOLI-HBPOCXIASA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.05
LogP ≤ 50.63
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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Related Compounds

(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10125106
(1R,2S,6R,8R)-8-hydroxy-3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,9-dione
CID 11264102
8-hydroxy-4-(8-hydroxy-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-4-yl)-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 75203654
(1S,2S,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
CID 124857935
2-(5-iodo-8-oxo-7-oxabicyclo[4.2.2]decan-1-yl)acetic acid
CID 155414800
(1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10046713
[(1R,3R,4S,5R)-3-bromo-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl] benzoate
CID 70020507
(4R)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
CID 70376083
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
(3S,5aS,7R,9S,9aS)-7-iodo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 134924623
3,3-dimethyl-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]dioxin-2-one
CID 102506246

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one (CID 102186759) is (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one is O=C1O[C@@H]2C[C@]1(O)CC[C@@H]2I.
What is the InChIKey of (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is MPAVSUNCOMIOLI-HBPOCXIASA-N. The full InChI is InChI=1S/C7H9IO3/c8-4-1-2-7(10)3-5(4)11-6(7)9/h4-5,10H,1-3H2/t4-,5+,7+/m0/s1.
What are the key properties of (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one?
(1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 268.05 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-1-hydroxy-4-iodo-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 102186759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).