CID 101396473

C38H54O8Si — CID 101396473

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-RSVALONASA-N
MW666.93 g/mol
LogP5.48
Rot. Bonds7

About CID 101396473

CID 101396473 (PubChem CID 101396473) has the molecular formula C38H54O8Si and a molecular weight of 666.93 g/mol.

Molecular Properties

Compound NameCID 101396473
PubChem CID101396473
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-RSVALONASA-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 101396473?
The IUPAC name of CID 101396473 (CID 101396473) is not available.
What is the SMILES notation for CID 101396473?
The canonical SMILES for CID 101396473 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 101396473?
The InChIKey is XRCDSLFRMRZBTK-RSVALONASA-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 101396473?
CID 101396473 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 101396473 is sourced from PubChem (CID 101396473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).