(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate

C15H23IO4 — CID 130310997

IUPAC(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1C2CC3C1OC(C)(OC)C3C2
InChIInChI=1S/C15H23IO4/c1-5-14(2,16)13(17)19-11-8-6-9-10(7-8)15(3,18-4)20-12(9)11/h8-12H,5-7H2,1-4H3
InChIKeyHUDPTXPIOGKGCR-UHFFFAOYSA-N
MW394.25 g/mol
LogP2.92
Rot. Bonds4

About (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate

(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate (PubChem CID 130310997) has the molecular formula C15H23IO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate
PubChem CID130310997
Molecular FormulaC15H23IO4
Molecular Weight394.25 g/mol
Exact Mass394.06
IUPAC Name(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1C2CC3C1OC(C)(OC)C3C2
InChIInChI=1S/C15H23IO4/c1-5-14(2,16)13(17)19-11-8-6-9-10(7-8)15(3,18-4)20-12(9)11/h8-12H,5-7H2,1-4H3
InChIKeyHUDPTXPIOGKGCR-UHFFFAOYSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,4-dioxo-4λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl) 2-iodo-2-methylbutanoate
CID 134565519
(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
CID 129168469
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-iodo-2-methylbutanoate
CID 129168602
(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate
CID 138474302
[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
[4-(hydroxymethyl)-7-tricyclo[4.3.1.01,3]decanyl] 2-iodo-2-methylbutanoate
CID 163524833
[4,6-bis(1-hydroxycyclopentyl)-2-bicyclo[2.2.1]heptanyl] 2-iodo-2-methylbutanoate
CID 139357138
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638
(1S,2S,3R,5S,6R,7S)-3-methyl-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
CID 135048244
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123232360

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate?
The IUPAC name of (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate (CID 130310997) is (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate.
What is the SMILES notation for (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate?
The canonical SMILES for (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1C2CC3C1OC(C)(OC)C3C2.
What is the InChIKey of (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate?
The InChIKey is HUDPTXPIOGKGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IO4/c1-5-14(2,16)13(17)19-11-8-6-9-10(7-8)15(3,18-4)20-12(9)11/h8-12H,5-7H2,1-4H3.
What are the key properties of (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate?
(5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate has a molecular weight of 394.25 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-methylbutanoate is sourced from PubChem (CID 130310997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).