CID 158488358

C28H54BO6 — CID 158488358

IUPAC—
SMILESC.C.C.C.COC(CC(C)C)(C(C)=O)C(=O)OCc1ccccc1.COC(CC(C)C)C(C)=O.[B]
InChIInChI=1S/C16H22O4.C8H16O2.4CH4.B/c1-12(2)10-16(19-4,13(3)17)15(18)20-11-14-8-6-5-7-9-14;1-6(2)5-8(10-4)7(3)9;;;;;/h5-9,12H,10-11H2,1-4H3;6,8H,5H2,1-4H3;4*1H4;
InChIKeySWLHTMXRCNHUPV-UHFFFAOYSA-N
MW497.55 g/mol
LogP6.55
Rot. Bonds11

About CID 158488358

CID 158488358 (PubChem CID 158488358) has the molecular formula C28H54BO6 and a molecular weight of 497.55 g/mol.

Molecular Properties

Compound NameCID 158488358
PubChem CID158488358
Molecular FormulaC28H54BO6
Molecular Weight497.55 g/mol
Exact Mass497.40
IUPAC Name—
SMILESC.C.C.C.COC(CC(C)C)(C(C)=O)C(=O)OCc1ccccc1.COC(CC(C)C)C(C)=O.[B]
InChIInChI=1S/C16H22O4.C8H16O2.4CH4.B/c1-12(2)10-16(19-4,13(3)17)15(18)20-11-14-8-6-5-7-9-14;1-6(2)5-8(10-4)7(3)9;;;;;/h5-9,12H,10-11H2,1-4H3;6,8H,5H2,1-4H3;4*1H4;
InChIKeySWLHTMXRCNHUPV-UHFFFAOYSA-N
XLogP6.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 158488358 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-5-methyl-3-phenylmethoxyhexan-2-one
CID 11042263
3-methoxybutan-2-one;3-methoxy-5-methylhexan-2-one;3-methoxy-4-phenylbutan-2-one
CID 159455035
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one
CID 162233546
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate
CID 174949009
(2S)-4-methyl-2-phenylmethoxypentanamide
CID 141033880
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate
CID 174587968
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323

Frequently Asked Questions

What is the IUPAC name of CID 158488358?
The IUPAC name of CID 158488358 (CID 158488358) is not available.
What is the SMILES notation for CID 158488358?
The canonical SMILES for CID 158488358 is C.C.C.C.COC(CC(C)C)(C(C)=O)C(=O)OCc1ccccc1.COC(CC(C)C)C(C)=O.[B].
What is the InChIKey of CID 158488358?
The InChIKey is SWLHTMXRCNHUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C8H16O2.4CH4.B/c1-12(2)10-16(19-4,13(3)17)15(18)20-11-14-8-6-5-7-9-14;1-6(2)5-8(10-4)7(3)9;;;;;/h5-9,12H,10-11H2,1-4H3;6,8H,5H2,1-4H3;4*1H4;.
What are the key properties of CID 158488358?
CID 158488358 has a molecular weight of 497.55 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158488358 is sourced from PubChem (CID 158488358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).