dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate

C42H51O9PSi — CID 15518190

IUPACdibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate
SMILESCC1(C)O[C@@H]2C(OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C42H51O9PSi/c1-40(2,3)53(32-24-16-10-17-25-32,33-26-18-11-19-27-33)51-39-36-34(46-41(4,5)48-36)38(35-37(39)49-42(6,7)47-35)50-52(43,44-28-30-20-12-8-13-21-30)45-29-31-22-14-9-15-23-31/h8-27,34-39H,28-29H2,1-7H3/t34-,35+,36-,37-,38?,39?/m1/s1
InChIKeyCDTKTQUHVAAHSY-FJXPEUCJSA-N
MW758.92 g/mol
LogP7.91
Rot. Bonds12

About dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate

dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate (PubChem CID 15518190) has the molecular formula C42H51O9PSi and a molecular weight of 758.92 g/mol. Its IUPAC name is dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate
PubChem CID15518190
Molecular FormulaC42H51O9PSi
Molecular Weight758.92 g/mol
Exact Mass758.30
IUPAC Namedibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate
SMILESCC1(C)O[C@@H]2C(OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1
InChIInChI=1S/C42H51O9PSi/c1-40(2,3)53(32-24-16-10-17-25-32,33-26-18-11-19-27-33)51-39-36-34(46-41(4,5)48-36)38(35-37(39)49-42(6,7)47-35)50-52(43,44-28-30-20-12-8-13-21-30)45-29-31-22-14-9-15-23-31/h8-27,34-39H,28-29H2,1-7H3/t34-,35+,36-,37-,38?,39?/m1/s1
InChIKeyCDTKTQUHVAAHSY-FJXPEUCJSA-N
XLogP7.91
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate?
The IUPAC name of dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate (CID 15518190) is dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate.
What is the SMILES notation for dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate?
The canonical SMILES for dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate is CC1(C)O[C@@H]2C(OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]2O1.
What is the InChIKey of dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate?
The InChIKey is CDTKTQUHVAAHSY-FJXPEUCJSA-N. The full InChI is InChI=1S/C42H51O9PSi/c1-40(2,3)53(32-24-16-10-17-25-32,33-26-18-11-19-27-33)51-39-36-34(46-41(4,5)48-36)38(35-37(39)49-42(6,7)47-35)50-52(43,44-28-30-20-12-8-13-21-30)45-29-31-22-14-9-15-23-31/h8-27,34-39H,28-29H2,1-7H3/t34-,35+,36-,37-,38?,39?/m1/s1.
What are the key properties of dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate?
dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate has a molecular weight of 758.92 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(1S,3R,7R,9R)-8-[tert-butyl(diphenyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] phosphate is sourced from PubChem (CID 15518190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).