(1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid

C10H11IO4 — CID 11045495

IUPAC(1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid
SMILESO=C1O[C@H]2[C@@H]3[C@H](C[C@@H]2I)[C@H](C(=O)O)C[C@H]13
InChIInChI=1S/C10H11IO4/c11-6-2-3-4(9(12)13)1-5-7(3)8(6)15-10(5)14/h3-8H,1-2H2,(H,12,13)/t3-,4-,5+,6+,7-,8-/m1/s1
InChIKeyNUSJICBXMOZWCZ-YQOPPWPCSA-N
MW322.10 g/mol
LogP1.07
Rot. Bonds1

About (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid

(1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid (PubChem CID 11045495) has the molecular formula C10H11IO4 and a molecular weight of 322.10 g/mol. Its IUPAC name is (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid
PubChem CID11045495
Molecular FormulaC10H11IO4
Molecular Weight322.10 g/mol
Exact Mass321.97
IUPAC Name(1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid
SMILESO=C1O[C@H]2[C@@H]3[C@H](C[C@@H]2I)[C@H](C(=O)O)C[C@H]13
InChIInChI=1S/C10H11IO4/c11-6-2-3-4(9(12)13)1-5-7(3)8(6)15-10(5)14/h3-8H,1-2H2,(H,12,13)/t3-,4-,5+,6+,7-,8-/m1/s1
InChIKeyNUSJICBXMOZWCZ-YQOPPWPCSA-N
XLogP1.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 51.07
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'}

Analyze (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

8,10-dioxo-9-oxatricyclo[5.3.1.02,6]undecane-3,5-dicarboxylic acid
CID 87483610
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CID 88986145
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 87573784
8-oxotricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 175836650
2,4-dioxo-3-oxabicyclo[3.2.1]octane-6-carboxylic acid
CID 21293238
(1R)-2-(4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 105437337
(1R,2S,3R,6S,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98042923
(1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 124540963
(1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
CID 54186061
2-(4-phosphanylphenyl)cyclopropane-1-carboxylic acid
CID 126735709
(1S,4S,6R,9R,10S,11R,12S)-12-iodo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-en-3-one
CID 100896794
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)methyl]prop-2-enoic acid
CID 23116600

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid?
The IUPAC name of (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid (CID 11045495) is (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid.
What is the SMILES notation for (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid?
The canonical SMILES for (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid is O=C1O[C@H]2[C@@H]3[C@H](C[C@@H]2I)[C@H](C(=O)O)C[C@H]13.
What is the InChIKey of (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid?
The InChIKey is NUSJICBXMOZWCZ-YQOPPWPCSA-N. The full InChI is InChI=1S/C10H11IO4/c11-6-2-3-4(9(12)13)1-5-7(3)8(6)15-10(5)14/h3-8H,1-2H2,(H,12,13)/t3-,4-,5+,6+,7-,8-/m1/s1.
What are the key properties of (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid?
(1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid has a molecular weight of 322.10 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S,9S,10R)-9-iodo-3-oxo-2-oxatricyclo[5.2.1.04,10]decane-6-carboxylic acid is sourced from PubChem (CID 11045495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).