CID 101262502

C37H50O6Si — CID 101262502

IUPAC—
SMILESCO[C@H]1C[C@@H]2O[C@]3(CC[C@]4(C=CC[C@@H](/C=C/CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O4)O3)[C@@H](C)C[C@@H]2O1
InChIInChI=1S/C37H50O6Si/c1-28-26-32-33(27-34(38-5)40-32)42-37(28)24-23-36(43-37)22-15-17-29(41-36)16-9-8-14-25-39-44(35(2,3)4,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h6-7,9-13,15-16,18-22,28-29,32-34H,8,14,17,23-27H2,1-5H3/b16-9+/t28-,29+,32-,33-,34+,36-,37-/m0/s1
InChIKeyOTMIUAVMTOSQIE-ZCUWBKAYSA-N
MW618.89 g/mol
LogP6.63
Rot. Bonds9

About CID 101262502

CID 101262502 (PubChem CID 101262502) has the molecular formula C37H50O6Si and a molecular weight of 618.89 g/mol.

Molecular Properties

Compound NameCID 101262502
PubChem CID101262502
Molecular FormulaC37H50O6Si
Molecular Weight618.89 g/mol
Exact Mass618.34
IUPAC Name—
SMILESCO[C@H]1C[C@@H]2O[C@]3(CC[C@]4(C=CC[C@@H](/C=C/CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O4)O3)[C@@H](C)C[C@@H]2O1
InChIInChI=1S/C37H50O6Si/c1-28-26-32-33(27-34(38-5)40-32)42-37(28)24-23-36(43-37)22-15-17-29(41-36)16-9-8-14-25-39-44(35(2,3)4,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h6-7,9-13,15-16,18-22,28-29,32-34H,8,14,17,23-27H2,1-5H3/b16-9+/t28-,29+,32-,33-,34+,36-,37-/m0/s1
InChIKeyOTMIUAVMTOSQIE-ZCUWBKAYSA-N
XLogP6.63
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.89
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101262502?
The IUPAC name of CID 101262502 (CID 101262502) is not available.
What is the SMILES notation for CID 101262502?
The canonical SMILES for CID 101262502 is CO[C@H]1C[C@@H]2O[C@]3(CC[C@]4(C=CC[C@@H](/C=C/CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O4)O3)[C@@H](C)C[C@@H]2O1.
What is the InChIKey of CID 101262502?
The InChIKey is OTMIUAVMTOSQIE-ZCUWBKAYSA-N. The full InChI is InChI=1S/C37H50O6Si/c1-28-26-32-33(27-34(38-5)40-32)42-37(28)24-23-36(43-37)22-15-17-29(41-36)16-9-8-14-25-39-44(35(2,3)4,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h6-7,9-13,15-16,18-22,28-29,32-34H,8,14,17,23-27H2,1-5H3/b16-9+/t28-,29+,32-,33-,34+,36-,37-/m0/s1.
What are the key properties of CID 101262502?
CID 101262502 has a molecular weight of 618.89 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101262502 is sourced from PubChem (CID 101262502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).