CID 59245129

C17H22BNO6 — CID 59245129

IUPAC—
SMILES[B]C(=O)N1C(c2ccc(OC)cc2OC)OC(C(=O)O)[C@@H]1CC(C)C
InChIInChI=1S/C17H22BNO6/c1-9(2)7-12-14(16(20)21)25-15(19(12)17(18)22)11-6-5-10(23-3)8-13(11)24-4/h5-6,8-9,12,14-15H,7H2,1-4H3,(H,20,21)/t12-,14?,15?/m0/s1
InChIKeyWXPABHMFMNMHPG-GRTSSRMGSA-N
MW347.18 g/mol
LogP2.19
Rot. Bonds6

About CID 59245129

CID 59245129 (PubChem CID 59245129) has the molecular formula C17H22BNO6 and a molecular weight of 347.18 g/mol.

Molecular Properties

Compound NameCID 59245129
PubChem CID59245129
Molecular FormulaC17H22BNO6
Molecular Weight347.18 g/mol
Exact Mass347.15
IUPAC Name—
SMILES[B]C(=O)N1C(c2ccc(OC)cc2OC)OC(C(=O)O)[C@@H]1CC(C)C
InChIInChI=1S/C17H22BNO6/c1-9(2)7-12-14(16(20)21)25-15(19(12)17(18)22)11-6-5-10(23-3)8-13(11)24-4/h5-6,8-9,12,14-15H,7H2,1-4H3,(H,20,21)/t12-,14?,15?/m0/s1
InChIKeyWXPABHMFMNMHPG-GRTSSRMGSA-N
XLogP2.19
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 5-O-methyl (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 174163738
(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 22865503
2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
CID 123447507
3-O-benzyl 5-O-methyl 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 57230837
methyl (4S,5R)-3-benzyl-2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 57044936
5-O-methyl 3-O-(2,2,2-trichloroethyl) 2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 57064229
(4S)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 67710515
3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
CID 58571201
2-(2,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 81008806
butylurea;2-(2,4-dimethoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 67763359
methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 89246773
(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
CID 95212337

Frequently Asked Questions

What is the IUPAC name of CID 59245129?
The IUPAC name of CID 59245129 (CID 59245129) is not available.
What is the SMILES notation for CID 59245129?
The canonical SMILES for CID 59245129 is [B]C(=O)N1C(c2ccc(OC)cc2OC)OC(C(=O)O)[C@@H]1CC(C)C.
What is the InChIKey of CID 59245129?
The InChIKey is WXPABHMFMNMHPG-GRTSSRMGSA-N. The full InChI is InChI=1S/C17H22BNO6/c1-9(2)7-12-14(16(20)21)25-15(19(12)17(18)22)11-6-5-10(23-3)8-13(11)24-4/h5-6,8-9,12,14-15H,7H2,1-4H3,(H,20,21)/t12-,14?,15?/m0/s1.
What are the key properties of CID 59245129?
CID 59245129 has a molecular weight of 347.18 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59245129 is sourced from PubChem (CID 59245129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).