(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

C7H7IO3 — CID 11471100

IUPAC(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2[C@H](I)[C@H]3C[C@@H]1[C@@H]2O3
InChIInChI=1S/C7H7IO3/c8-4-3-1-2-5(10-3)6(4)11-7(2)9/h2-6H,1H2/t2-,3-,4-,5+,6-/m1/s1
InChIKeyRKMPAOIJAUYXRD-DGPNFKTASA-N
MW266.03 g/mol
LogP0.50
Rot. Bonds

About (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 11471100) has the molecular formula C7H7IO3 and a molecular weight of 266.03 g/mol. Its IUPAC name is (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID11471100
Molecular FormulaC7H7IO3
Molecular Weight266.03 g/mol
Exact Mass265.94
IUPAC Name(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1O[C@@H]2[C@H](I)[C@H]3C[C@@H]1[C@@H]2O3
InChIInChI=1S/C7H7IO3/c8-4-3-1-2-5(10-3)6(4)11-7(2)9/h2-6H,1H2/t2-,3-,4-,5+,6-/m1/s1
InChIKeyRKMPAOIJAUYXRD-DGPNFKTASA-N
XLogP0.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.03
LogP ≤ 50.50
H-Bond Donors ≤ 50
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,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 68649367
2-(oxiran-2-ylmethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 118968625
2-(methoxymethoxy)-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 59539834
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) propanoate
CID 59229022
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2,3-dimethylbutanoate
CID 148987769
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 3-methyl-2-methylidenebutanoate
CID 89188635
1,1-difluoro-2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfinic acid
CID 131970481
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl 2-methylprop-2-enoate
CID 59476787
4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane
CID 90685782
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(hydroxymethyl)-2-methylbutanoate
CID 59344447
[4-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium
CID 171721641
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-methylbutanoate
CID 59554769

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (CID 11471100) is (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is O=C1O[C@@H]2[C@H](I)[C@H]3C[C@@H]1[C@@H]2O3.
What is the InChIKey of (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is RKMPAOIJAUYXRD-DGPNFKTASA-N. The full InChI is InChI=1S/C7H7IO3/c8-4-3-1-2-5(10-3)6(4)11-7(2)9/h2-6H,1H2/t2-,3-,4-,5+,6-/m1/s1.
What are the key properties of (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 266.03 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 11471100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).