[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate

C18H27IO6 — CID 154560248

IUPAC[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate
SMILESCCCC(I)C(=O)OC1C2CC3C1OC(=O)C3C2C(O)OC(C)(C)C
InChIInChI=1S/C18H27IO6/c1-5-6-10(19)15(20)23-13-9-7-8-11(16(21)24-14(8)13)12(9)17(22)25-18(2,3)4/h8-14,17,22H,5-7H2,1-4H3
InChIKeyZVFJGNAPNGUNGS-UHFFFAOYSA-N
MW466.31 g/mol
LogP2.44
Rot. Bonds6

About [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate

[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate (PubChem CID 154560248) has the molecular formula C18H27IO6 and a molecular weight of 466.31 g/mol. Its IUPAC name is [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate.

Molecular Properties

Compound Name[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate
PubChem CID154560248
Molecular FormulaC18H27IO6
Molecular Weight466.31 g/mol
Exact Mass466.09
IUPAC Name[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate
SMILESCCCC(I)C(=O)OC1C2CC3C1OC(=O)C3C2C(O)OC(C)(C)C
InChIInChI=1S/C18H27IO6/c1-5-6-10(19)15(20)23-13-9-7-8-11(16(21)24-14(8)13)12(9)17(22)25-18(2,3)4/h8-14,17,22H,5-7H2,1-4H3
InChIKeyZVFJGNAPNGUNGS-UHFFFAOYSA-N
XLogP2.44
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[9-[cyclohexyloxy(hydroxy)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylbutanoate
CID 163568957
1,1,3,3,3-pentafluoro-2-[hydroxy-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methoxy]propane-1-sulfonic acid
CID 130305711
ethyl 2-(1-hydroxy-2-iodobutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129121513
2-(3-hydroxypentoxy)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167133764
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 163674483
tert-butyl 2-(4-chlorobutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 67000727
[3-[(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 58887118
[5-oxo-9-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methylpropanoate
CID 88965603
4-[[9-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,4-dioxobutanoate
CID 164747576
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487

Frequently Asked Questions

What is the IUPAC name of [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate?
The IUPAC name of [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate (CID 154560248) is [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate.
What is the SMILES notation for [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate?
The canonical SMILES for [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate is CCCC(I)C(=O)OC1C2CC3C1OC(=O)C3C2C(O)OC(C)(C)C.
What is the InChIKey of [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate?
The InChIKey is ZVFJGNAPNGUNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IO6/c1-5-6-10(19)15(20)23-13-9-7-8-11(16(21)24-14(8)13)12(9)17(22)25-18(2,3)4/h8-14,17,22H,5-7H2,1-4H3.
What are the key properties of [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate?
[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate has a molecular weight of 466.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-iodopentanoate is sourced from PubChem (CID 154560248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).