CID 134951275

C28H33O5S — CID 134951275

IUPAC—
SMILESCSC/C=C1/CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C]1OC(C)(C)C
InChIInChI=1S/C28H33O5S/c1-27(2,3)33-24-18-28(17-23(24)15-16-34-4,25(29)31-19-21-11-7-5-8-12-21)26(30)32-20-22-13-9-6-10-14-22/h5-15H,16-20H2,1-4H3/b23-15-
InChIKeyJGILVQJMYATEPW-HAHDFKILSA-N
MW481.63 g/mol
LogP5.89
Rot. Bonds9

About CID 134951275

CID 134951275 (PubChem CID 134951275) has the molecular formula C28H33O5S and a molecular weight of 481.63 g/mol.

Molecular Properties

Compound NameCID 134951275
PubChem CID134951275
Molecular FormulaC28H33O5S
Molecular Weight481.63 g/mol
Exact Mass481.20
IUPAC Name—
SMILESCSC/C=C1/CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C]1OC(C)(C)C
InChIInChI=1S/C28H33O5S/c1-27(2,3)33-24-18-28(17-23(24)15-16-34-4,25(29)31-19-21-11-7-5-8-12-21)26(30)32-20-22-13-9-6-10-14-22/h5-15H,16-20H2,1-4H3/b23-15-
InChIKeyJGILVQJMYATEPW-HAHDFKILSA-N
XLogP5.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134951275?
The IUPAC name of CID 134951275 (CID 134951275) is not available.
What is the SMILES notation for CID 134951275?
The canonical SMILES for CID 134951275 is CSC/C=C1/CC(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)C[C]1OC(C)(C)C.
What is the InChIKey of CID 134951275?
The InChIKey is JGILVQJMYATEPW-HAHDFKILSA-N. The full InChI is InChI=1S/C28H33O5S/c1-27(2,3)33-24-18-28(17-23(24)15-16-34-4,25(29)31-19-21-11-7-5-8-12-21)26(30)32-20-22-13-9-6-10-14-22/h5-15H,16-20H2,1-4H3/b23-15-.
What are the key properties of CID 134951275?
CID 134951275 has a molecular weight of 481.63 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134951275 is sourced from PubChem (CID 134951275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).