CID 158514754

C28H33BO3S — CID 158514754

IUPAC—
SMILESCS.C[C@H](OC(=O)C1[C@H](c2ccccc2)C(CO)[C@H]1c1ccccc1)c1ccccc1.[B]C
InChIInChI=1S/C26H26O3.CH3B.CH4S/c1-18(19-11-5-2-6-12-19)29-26(28)25-23(20-13-7-3-8-14-20)22(17-27)24(25)21-15-9-4-10-16-21;2*1-2/h2-16,18,22-25,27H,17H2,1H3;1H3;2H,1H3/t18-,22?,23+,24+,25?;;/m0../s1
InChIKeyXQXVNSZMXKQNES-GFXRQILISA-N
MW460.45 g/mol
LogP5.85
Rot. Bonds6

About CID 158514754

CID 158514754 (PubChem CID 158514754) has the molecular formula C28H33BO3S and a molecular weight of 460.45 g/mol.

Molecular Properties

Compound NameCID 158514754
PubChem CID158514754
Molecular FormulaC28H33BO3S
Molecular Weight460.45 g/mol
Exact Mass460.22
IUPAC Name—
SMILESCS.C[C@H](OC(=O)C1[C@H](c2ccccc2)C(CO)[C@H]1c1ccccc1)c1ccccc1.[B]C
InChIInChI=1S/C26H26O3.CH3B.CH4S/c1-18(19-11-5-2-6-12-19)29-26(28)25-23(20-13-7-3-8-14-20)22(17-27)24(25)21-15-9-4-10-16-21;2*1-2/h2-16,18,22-25,27H,17H2,1H3;1H3;2H,1H3/t18-,22?,23+,24+,25?;;/m0../s1
InChIKeyXQXVNSZMXKQNES-GFXRQILISA-N
XLogP5.85
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diphenyl-3-(1-phenylethoxycarbonyl)cyclobutane-1-carboxylic acid
CID 123842840
ethanol;1-phenylethyl propanoate
CID 175279617
ethenyl 1-phenylethyl carbonate
CID 11008749
cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
CID 6923547
1-phenylethyl prop-2-enoate
CID 175321764
trans-[(2S)-2-methylbutyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11771260
cis-[(2S)-2-methylbutyl] (2R,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11404071
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253

Frequently Asked Questions

What is the IUPAC name of CID 158514754?
The IUPAC name of CID 158514754 (CID 158514754) is not available.
What is the SMILES notation for CID 158514754?
The canonical SMILES for CID 158514754 is CS.C[C@H](OC(=O)C1[C@H](c2ccccc2)C(CO)[C@H]1c1ccccc1)c1ccccc1.[B]C.
What is the InChIKey of CID 158514754?
The InChIKey is XQXVNSZMXKQNES-GFXRQILISA-N. The full InChI is InChI=1S/C26H26O3.CH3B.CH4S/c1-18(19-11-5-2-6-12-19)29-26(28)25-23(20-13-7-3-8-14-20)22(17-27)24(25)21-15-9-4-10-16-21;2*1-2/h2-16,18,22-25,27H,17H2,1H3;1H3;2H,1H3/t18-,22?,23+,24+,25?;;/m0../s1.
What are the key properties of CID 158514754?
CID 158514754 has a molecular weight of 460.45 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158514754 is sourced from PubChem (CID 158514754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).