(4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine

C30H28O2Si — CID 10742121

IUPAC(4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine
SMILESC1=C[C@H](Cc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)O[C@H]1Cc1ccccc1
InChIInChI=1S/C30H28O2Si/c1-5-13-25(14-6-1)23-27-21-22-28(24-26-15-7-2-8-16-26)32-33(31-27,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-22,27-28H,23-24H2/t27-,28-/m1/s1
InChIKeyVNKCFTJYFYDUDK-VSGBNLITSA-N
MW448.64 g/mol
LogP5.07
Rot. Bonds6

About (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine

(4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine (PubChem CID 10742121) has the molecular formula C30H28O2Si and a molecular weight of 448.64 g/mol. Its IUPAC name is (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine.

Molecular Properties

Compound Name(4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine
PubChem CID10742121
Molecular FormulaC30H28O2Si
Molecular Weight448.64 g/mol
Exact Mass448.19
IUPAC Name(4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine
SMILESC1=C[C@H](Cc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)O[C@H]1Cc1ccccc1
InChIInChI=1S/C30H28O2Si/c1-5-13-25(14-6-1)23-27-21-22-28(24-26-15-7-2-8-16-26)32-33(31-27,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-22,27-28H,23-24H2/t27-,28-/m1/s1
InChIKeyVNKCFTJYFYDUDK-VSGBNLITSA-N
XLogP5.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine?
The IUPAC name of (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine (CID 10742121) is (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine.
What is the SMILES notation for (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine?
The canonical SMILES for (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine is C1=C[C@H](Cc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)O[C@H]1Cc1ccccc1.
What is the InChIKey of (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine?
The InChIKey is VNKCFTJYFYDUDK-VSGBNLITSA-N. The full InChI is InChI=1S/C30H28O2Si/c1-5-13-25(14-6-1)23-27-21-22-28(24-26-15-7-2-8-16-26)32-33(31-27,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-22,27-28H,23-24H2/t27-,28-/m1/s1.
What are the key properties of (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine?
(4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine has a molecular weight of 448.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4,7-dibenzyl-2,2-diphenyl-4,7-dihydro-1,3,2-dioxasilepine is sourced from PubChem (CID 10742121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).