CID 158567872

C26H32BO5 — CID 158567872

IUPAC—
SMILESC[C@@](COC1CCCCO1)(CC(C[B]C=O)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C26H32BO5/c1-26(25(29)30,18-32-24-9-5-6-14-31-24)16-21(17-27-19-28)15-20-10-12-23(13-11-20)22-7-3-2-4-8-22/h2-4,7-8,10-13,19,21,24H,5-6,9,14-18H2,1H3,(H,29,30)/t21?,24?,26-/m0/s1
InChIKeyTYEPUTOLZBDWID-QVKCHMKDSA-N
MW435.35 g/mol
LogP4.85
Rot. Bonds12

About CID 158567872

CID 158567872 (PubChem CID 158567872) has the molecular formula C26H32BO5 and a molecular weight of 435.35 g/mol.

Molecular Properties

Compound NameCID 158567872
PubChem CID158567872
Molecular FormulaC26H32BO5
Molecular Weight435.35 g/mol
Exact Mass435.23
IUPAC Name—
SMILESC[C@@](COC1CCCCO1)(CC(C[B]C=O)Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C26H32BO5/c1-26(25(29)30,18-32-24-9-5-6-14-31-24)16-21(17-27-19-28)15-20-10-12-23(13-11-20)22-7-3-2-4-8-22/h2-4,7-8,10-13,19,21,24H,5-6,9,14-18H2,1H3,(H,29,30)/t21?,24?,26-/m0/s1
InChIKeyTYEPUTOLZBDWID-QVKCHMKDSA-N
XLogP4.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 159371508
CID 159371508
(2S,4R)-2-(hydroxymethyl)-2-methyl-4-[(4-phenylphenyl)methyl]hexanoic acid
CID 147166484
benzyl (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-2-yloxymethyl)pentanoate
CID 122485512
CID 159371507
CID 159371507
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 57055042
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
4-amino-2-(ethoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 123675450
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918

Frequently Asked Questions

What is the IUPAC name of CID 158567872?
The IUPAC name of CID 158567872 (CID 158567872) is not available.
What is the SMILES notation for CID 158567872?
The canonical SMILES for CID 158567872 is C[C@@](COC1CCCCO1)(CC(C[B]C=O)Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of CID 158567872?
The InChIKey is TYEPUTOLZBDWID-QVKCHMKDSA-N. The full InChI is InChI=1S/C26H32BO5/c1-26(25(29)30,18-32-24-9-5-6-14-31-24)16-21(17-27-19-28)15-20-10-12-23(13-11-20)22-7-3-2-4-8-22/h2-4,7-8,10-13,19,21,24H,5-6,9,14-18H2,1H3,(H,29,30)/t21?,24?,26-/m0/s1.
What are the key properties of CID 158567872?
CID 158567872 has a molecular weight of 435.35 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158567872 is sourced from PubChem (CID 158567872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).