CID 146891305

C19H22B2I2O6- — CID 146891305

IUPAC—
SMILES[B]C1(C(C)(I)C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC2CCCCC2)[B][I-]1
InChIInChI=1S/C19H22B2I2O6/c1-18(22,19(20)21-23-19)17(26)29-14-10-7-9-12(16(25)28-13(9)14)11(10)15(24)27-8-5-3-2-4-6-8/h8-14H,2-7H2,1H3/q-1
InChIKeyLKHIXPVYXSPNNF-UHFFFAOYSA-N
MW621.81 g/mol
LogP-1.68
Rot. Bonds5

About CID 146891305

CID 146891305 (PubChem CID 146891305) has the molecular formula C19H22B2I2O6- and a molecular weight of 621.81 g/mol.

Molecular Properties

Compound NameCID 146891305
PubChem CID146891305
Molecular FormulaC19H22B2I2O6-
Molecular Weight621.81 g/mol
Exact Mass621.97
IUPAC Name—
SMILES[B]C1(C(C)(I)C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC2CCCCC2)[B][I-]1
InChIInChI=1S/C19H22B2I2O6/c1-18(22,19(20)21-23-19)17(26)29-14-10-7-9-12(16(25)28-13(9)14)11(10)15(24)27-8-5-3-2-4-6-8/h8-14H,2-7H2,1H3/q-1
InChIKeyLKHIXPVYXSPNNF-UHFFFAOYSA-N
XLogP-1.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.81
LogP ≤ 5-1.68
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 149212709
CID 149212709
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
cyclohexyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59602241
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
(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
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-ethylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 71099066
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
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
cyclohexyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-ethylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methylcyclopentyl) 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate
CID 158939616

Frequently Asked Questions

What is the IUPAC name of CID 146891305?
The IUPAC name of CID 146891305 (CID 146891305) is not available.
What is the SMILES notation for CID 146891305?
The canonical SMILES for CID 146891305 is [B]C1(C(C)(I)C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC2CCCCC2)[B][I-]1.
What is the InChIKey of CID 146891305?
The InChIKey is LKHIXPVYXSPNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22B2I2O6/c1-18(22,19(20)21-23-19)17(26)29-14-10-7-9-12(16(25)28-13(9)14)11(10)15(24)27-8-5-3-2-4-6-8/h8-14H,2-7H2,1H3/q-1.
What are the key properties of CID 146891305?
CID 146891305 has a molecular weight of 621.81 g/mol, XLogP of -1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146891305 is sourced from PubChem (CID 146891305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).