CID 135078813

C38H54O8Si — CID 135078813

IUPAC—
SMILESC[C@H]1C[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2O[C@]12CC[C@@]1(O[C@H](COC(=O)C(C)(C)C)CC[C@H]1O)O2
InChIInChI=1S/C38H54O8Si/c1-26-22-31-32(45-37(26)20-21-38(46-37)33(39)19-18-27(44-38)24-41-34(40)35(2,3)4)23-28(43-31)25-42-47(36(5,6)7,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-17,26-28,31-33,39H,18-25H2,1-7H3/t26-,27-,28+,31-,32-,33+,37-,38+/m0/s1
InChIKeyXRCDSLFRMRZBTK-VCRVODBDSA-N
MW666.93 g/mol
LogP5.48
Rot. Bonds7

About CID 135078813

CID 135078813 (PubChem CID 135078813) has the molecular formula C38H54O8Si and a molecular weight of 666.93 g/mol.

Molecular Properties

Compound NameCID 135078813
PubChem CID135078813
Molecular FormulaC38H54O8Si
Molecular Weight666.93 g/mol
Exact Mass666.36
IUPAC Name—
SMILESC[C@H]1C[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2O[C@]12CC[C@@]1(O[C@H](COC(=O)C(C)(C)C)CC[C@H]1O)O2
InChIInChI=1S/C38H54O8Si/c1-26-22-31-32(45-37(26)20-21-38(46-37)33(39)19-18-27(44-38)24-41-34(40)35(2,3)4)23-28(43-31)25-42-47(36(5,6)7,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-17,26-28,31-33,39H,18-25H2,1-7H3/t26-,27-,28+,31-,32-,33+,37-,38+/m0/s1
InChIKeyXRCDSLFRMRZBTK-VCRVODBDSA-N
XLogP5.48
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.93
LogP ≤ 55.48
H-Bond Donors ≤ 51
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 135078813?
The IUPAC name of CID 135078813 (CID 135078813) is not available.
What is the SMILES notation for CID 135078813?
The canonical SMILES for CID 135078813 is C[C@H]1C[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]2O[C@]12CC[C@@]1(O[C@H](COC(=O)C(C)(C)C)CC[C@H]1O)O2.
What is the InChIKey of CID 135078813?
The InChIKey is XRCDSLFRMRZBTK-VCRVODBDSA-N. The full InChI is InChI=1S/C38H54O8Si/c1-26-22-31-32(45-37(26)20-21-38(46-37)33(39)19-18-27(44-38)24-41-34(40)35(2,3)4)23-28(43-31)25-42-47(36(5,6)7,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-17,26-28,31-33,39H,18-25H2,1-7H3/t26-,27-,28+,31-,32-,33+,37-,38+/m0/s1.
What are the key properties of CID 135078813?
CID 135078813 has a molecular weight of 666.93 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135078813 is sourced from PubChem (CID 135078813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).