CID 11169981

C41H52O8Si — CID 11169981

IUPAC—
SMILESCOc1ccc(COC[C@@H]2CC(=O)C[C@]3(CC[C@@]4(O[C@@H]5C[C@H](CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@@H]5C[C@H]4C)O3)O2)cc1
InChIInChI=1S/C41H52O8Si/c1-29-22-37-38(24-33(46-37)28-45-50(39(2,3)4,35-12-8-6-9-13-35)36-14-10-7-11-15-36)48-41(29)21-20-40(49-41)25-31(42)23-34(47-40)27-44-26-30-16-18-32(43-5)19-17-30/h6-19,29,33-34,37-38H,20-28H2,1-5H3/t29-,33-,34+,37-,38-,40-,41-/m1/s1
InChIKeyXFCCLJSGIMXHJV-NTEQEUAJSA-N
MW700.95 g/mol
LogP6.32
Rot. Bonds10

About CID 11169981

CID 11169981 (PubChem CID 11169981) has the molecular formula C41H52O8Si and a molecular weight of 700.95 g/mol.

Molecular Properties

Compound NameCID 11169981
PubChem CID11169981
Molecular FormulaC41H52O8Si
Molecular Weight700.95 g/mol
Exact Mass700.34
IUPAC Name—
SMILESCOc1ccc(COC[C@@H]2CC(=O)C[C@]3(CC[C@@]4(O[C@@H]5C[C@H](CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@@H]5C[C@H]4C)O3)O2)cc1
InChIInChI=1S/C41H52O8Si/c1-29-22-37-38(24-33(46-37)28-45-50(39(2,3)4,35-12-8-6-9-13-35)36-14-10-7-11-15-36)48-41(29)21-20-40(49-41)25-31(42)23-34(47-40)27-44-26-30-16-18-32(43-5)19-17-30/h6-19,29,33-34,37-38H,20-28H2,1-5H3/t29-,33-,34+,37-,38-,40-,41-/m1/s1
InChIKeyXFCCLJSGIMXHJV-NTEQEUAJSA-N
XLogP6.32
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11169981?
The IUPAC name of CID 11169981 (CID 11169981) is not available.
What is the SMILES notation for CID 11169981?
The canonical SMILES for CID 11169981 is COc1ccc(COC[C@@H]2CC(=O)C[C@]3(CC[C@@]4(O[C@@H]5C[C@H](CO[Si](c6ccccc6)(c6ccccc6)C(C)(C)C)O[C@@H]5C[C@H]4C)O3)O2)cc1.
What is the InChIKey of CID 11169981?
The InChIKey is XFCCLJSGIMXHJV-NTEQEUAJSA-N. The full InChI is InChI=1S/C41H52O8Si/c1-29-22-37-38(24-33(46-37)28-45-50(39(2,3)4,35-12-8-6-9-13-35)36-14-10-7-11-15-36)48-41(29)21-20-40(49-41)25-31(42)23-34(47-40)27-44-26-30-16-18-32(43-5)19-17-30/h6-19,29,33-34,37-38H,20-28H2,1-5H3/t29-,33-,34+,37-,38-,40-,41-/m1/s1.
What are the key properties of CID 11169981?
CID 11169981 has a molecular weight of 700.95 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11169981 is sourced from PubChem (CID 11169981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).