CID 67789181

C25H34NO8Si — CID 67789181

IUPAC—
SMILESCOc1cc2c(cc1OC)C(=O)[C@@H]([C@@H]1[C@@H]([C@@](C)(O[Si](C)C)C(C)(C)C)C(=O)N1C(=O)C(=O)O)CC2
InChIInChI=1S/C25H34NO8Si/c1-24(2,3)25(4,34-35(7)8)18-19(26(21(18)28)22(29)23(30)31)14-10-9-13-11-16(32-5)17(33-6)12-15(13)20(14)27/h11-12,14,18-19H,9-10H2,1-8H3,(H,30,31)/t14-,18-,19-,25-/m1/s1
InChIKeyIHHQBMIDFPJYMP-GLPHYHSMSA-N
MW504.63 g/mol
LogP2.96
Rot. Bonds6

About CID 67789181

CID 67789181 (PubChem CID 67789181) has the molecular formula C25H34NO8Si and a molecular weight of 504.63 g/mol.

Molecular Properties

Compound NameCID 67789181
PubChem CID67789181
Molecular FormulaC25H34NO8Si
Molecular Weight504.63 g/mol
Exact Mass504.21
IUPAC Name—
SMILESCOc1cc2c(cc1OC)C(=O)[C@@H]([C@@H]1[C@@H]([C@@](C)(O[Si](C)C)C(C)(C)C)C(=O)N1C(=O)C(=O)O)CC2
InChIInChI=1S/C25H34NO8Si/c1-24(2,3)25(4,34-35(7)8)18-19(26(21(18)28)22(29)23(30)31)14-10-9-13-11-16(32-5)17(33-6)12-15(13)20(14)27/h11-12,14,18-19H,9-10H2,1-8H3,(H,30,31)/t14-,18-,19-,25-/m1/s1
InChIKeyIHHQBMIDFPJYMP-GLPHYHSMSA-N
XLogP2.96
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67789181?
The IUPAC name of CID 67789181 (CID 67789181) is not available.
What is the SMILES notation for CID 67789181?
The canonical SMILES for CID 67789181 is COc1cc2c(cc1OC)C(=O)[C@@H]([C@@H]1[C@@H]([C@@](C)(O[Si](C)C)C(C)(C)C)C(=O)N1C(=O)C(=O)O)CC2.
What is the InChIKey of CID 67789181?
The InChIKey is IHHQBMIDFPJYMP-GLPHYHSMSA-N. The full InChI is InChI=1S/C25H34NO8Si/c1-24(2,3)25(4,34-35(7)8)18-19(26(21(18)28)22(29)23(30)31)14-10-9-13-11-16(32-5)17(33-6)12-15(13)20(14)27/h11-12,14,18-19H,9-10H2,1-8H3,(H,30,31)/t14-,18-,19-,25-/m1/s1.
What are the key properties of CID 67789181?
CID 67789181 has a molecular weight of 504.63 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67789181 is sourced from PubChem (CID 67789181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).