CID 24808857

C22H25NO6 — CID 24808857

IUPAC—
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@]23CN=C(C#Cc2ccccc2)O3)O1
InChIInChI=1S/C22H25NO6/c1-19(2)25-14-22(29-19)21(18-16(12-24-22)26-20(3,4)28-18)13-23-17(27-21)11-10-15-8-6-5-7-9-15/h5-9,16,18H,12-14H2,1-4H3/t16-,18-,21+,22+/m1/s1
InChIKeyKZIWIQJAGRPORK-IIPCHUTBSA-N
MW399.44 g/mol
LogP2.24
Rot. Bonds

About CID 24808857

CID 24808857 (PubChem CID 24808857) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol.

Molecular Properties

Compound NameCID 24808857
PubChem CID24808857
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name—
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@]23CN=C(C#Cc2ccccc2)O3)O1
InChIInChI=1S/C22H25NO6/c1-19(2)25-14-22(29-19)21(18-16(12-24-22)26-20(3,4)28-18)13-23-17(27-21)11-10-15-8-6-5-7-9-15/h5-9,16,18H,12-14H2,1-4H3/t16-,18-,21+,22+/m1/s1
InChIKeyKZIWIQJAGRPORK-IIPCHUTBSA-N
XLogP2.24
TPSA67.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 24808857?
The IUPAC name of CID 24808857 (CID 24808857) is not available.
What is the SMILES notation for CID 24808857?
The canonical SMILES for CID 24808857 is CC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@]23CN=C(C#Cc2ccccc2)O3)O1.
What is the InChIKey of CID 24808857?
The InChIKey is KZIWIQJAGRPORK-IIPCHUTBSA-N. The full InChI is InChI=1S/C22H25NO6/c1-19(2)25-14-22(29-19)21(18-16(12-24-22)26-20(3,4)28-18)13-23-17(27-21)11-10-15-8-6-5-7-9-15/h5-9,16,18H,12-14H2,1-4H3/t16-,18-,21+,22+/m1/s1.
What are the key properties of CID 24808857?
CID 24808857 has a molecular weight of 399.44 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24808857 is sourced from PubChem (CID 24808857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).