CID 67789560

C22H28NO7Si — CID 67789560

IUPAC—
SMILESC[Si](C)OC[C@H]([C@@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1[C@@H]1COc2ccccc2C1=O)C(C)(C)C
InChIInChI=1S/C22H28NO7Si/c1-22(2,3)14(11-30-31(4)5)16-17(23(19(16)25)20(26)21(27)28)13-10-29-15-9-7-6-8-12(15)18(13)24/h6-9,13-14,16-17H,10-11H2,1-5H3,(H,27,28)/t13-,14+,16-,17+/m0/s1
InChIKeyLHXFWFFDXGDMLA-HDEZJCGLSA-N
MW446.55 g/mol
LogP2.25
Rot. Bonds5

About CID 67789560

CID 67789560 (PubChem CID 67789560) has the molecular formula C22H28NO7Si and a molecular weight of 446.55 g/mol.

Molecular Properties

Compound NameCID 67789560
PubChem CID67789560
Molecular FormulaC22H28NO7Si
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC Name—
SMILESC[Si](C)OC[C@H]([C@@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1[C@@H]1COc2ccccc2C1=O)C(C)(C)C
InChIInChI=1S/C22H28NO7Si/c1-22(2,3)14(11-30-31(4)5)16-17(23(19(16)25)20(26)21(27)28)13-10-29-15-9-7-6-8-12(15)18(13)24/h6-9,13-14,16-17H,10-11H2,1-5H3,(H,27,28)/t13-,14+,16-,17+/m0/s1
InChIKeyLHXFWFFDXGDMLA-HDEZJCGLSA-N
XLogP2.25
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 67789560?
The IUPAC name of CID 67789560 (CID 67789560) is not available.
What is the SMILES notation for CID 67789560?
The canonical SMILES for CID 67789560 is C[Si](C)OC[C@H]([C@@H]1C(=O)N(C(=O)C(=O)O)[C@@H]1[C@@H]1COc2ccccc2C1=O)C(C)(C)C.
What is the InChIKey of CID 67789560?
The InChIKey is LHXFWFFDXGDMLA-HDEZJCGLSA-N. The full InChI is InChI=1S/C22H28NO7Si/c1-22(2,3)14(11-30-31(4)5)16-17(23(19(16)25)20(26)21(27)28)13-10-29-15-9-7-6-8-12(15)18(13)24/h6-9,13-14,16-17H,10-11H2,1-5H3,(H,27,28)/t13-,14+,16-,17+/m0/s1.
What are the key properties of CID 67789560?
CID 67789560 has a molecular weight of 446.55 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67789560 is sourced from PubChem (CID 67789560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).