CID 149212709

C18H20B2I2O6 — CID 149212709

IUPAC—
SMILESCC(I)(C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1CCCC1)C12[B]I1[B]2
InChIInChI=1S/C18H20B2I2O6/c1-17(21,18-19-22(18)20-18)16(25)28-13-9-6-8-11(15(24)27-12(8)13)10(9)14(23)26-7-4-2-3-5-7/h7-13H,2-6H2,1H3
InChIKeyWCKILHYXJGGHOW-UHFFFAOYSA-N
MW607.78 g/mol
LogP1.81
Rot. Bonds5

About CID 149212709

CID 149212709 (PubChem CID 149212709) has the molecular formula C18H20B2I2O6 and a molecular weight of 607.78 g/mol.

Molecular Properties

Compound NameCID 149212709
PubChem CID149212709
Molecular FormulaC18H20B2I2O6
Molecular Weight607.78 g/mol
Exact Mass607.95
IUPAC Name—
SMILESCC(I)(C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1CCCC1)C12[B]I1[B]2
InChIInChI=1S/C18H20B2I2O6/c1-17(21,18-19-22(18)20-18)16(25)28-13-9-6-8-11(15(24)27-12(8)13)10(9)14(23)26-7-4-2-3-5-7/h7-13H,2-6H2,1H3
InChIKeyWCKILHYXJGGHOW-UHFFFAOYSA-N
XLogP1.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.78
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 146891305
CID 146891305
cyclopentyl 2-(3-iodo-2,2-dimethylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118312703
CID 149113185
CID 149113185
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
cyclohexyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59602241
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 152968008
(2-ethylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 71099066
(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167315239
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700
cyclohexyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 164948179
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374

Frequently Asked Questions

What is the IUPAC name of CID 149212709?
The IUPAC name of CID 149212709 (CID 149212709) is not available.
What is the SMILES notation for CID 149212709?
The canonical SMILES for CID 149212709 is CC(I)(C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1CCCC1)C12[B]I1[B]2.
What is the InChIKey of CID 149212709?
The InChIKey is WCKILHYXJGGHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20B2I2O6/c1-17(21,18-19-22(18)20-18)16(25)28-13-9-6-8-11(15(24)27-12(8)13)10(9)14(23)26-7-4-2-3-5-7/h7-13H,2-6H2,1H3.
What are the key properties of CID 149212709?
CID 149212709 has a molecular weight of 607.78 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149212709 is sourced from PubChem (CID 149212709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).