benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate

C54H68O10Si — CID 173287933

IUPACbenzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5C(OCCCOc6ccccc6)C(OC5(O[SiH](C)C)O2)C4C(C)(C)C)C13C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H68O10Si/c1-34(2)42-29-38-30-50(32-55)41-26-25-35(3)40(41)31-51(38,52(42,50)48(56)60-43(36-19-12-9-13-20-36)37-21-14-10-15-22-37)33-59-53-46(49(4,5)6)44-45(47(62-53)54(61-44,63-53)64-65(7)8)58-28-18-27-57-39-23-16-11-17-24-39/h9-17,19-24,29,32,34-35,38,40-41,43-47,65H,18,25-28,30-31,33H2,1-8H3
InChIKeyWJZYWQBLQXXLFF-UHFFFAOYSA-N
MW905.21 g/mol
LogP9.83
Rot. Bonds17

About benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate

benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate (PubChem CID 173287933) has the molecular formula C54H68O10Si and a molecular weight of 905.21 g/mol. Its IUPAC name is benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate.

Molecular Properties

Compound Namebenzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
PubChem CID173287933
Molecular FormulaC54H68O10Si
Molecular Weight905.21 g/mol
Exact Mass904.46
IUPAC Namebenzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5C(OCCCOc6ccccc6)C(OC5(O[SiH](C)C)O2)C4C(C)(C)C)C13C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H68O10Si/c1-34(2)42-29-38-30-50(32-55)41-26-25-35(3)40(41)31-51(38,52(42,50)48(56)60-43(36-19-12-9-13-20-36)37-21-14-10-15-22-37)33-59-53-46(49(4,5)6)44-45(47(62-53)54(61-44,63-53)64-65(7)8)58-28-18-27-57-39-23-16-11-17-24-39/h9-17,19-24,29,32,34-35,38,40-41,43-47,65H,18,25-28,30-31,33H2,1-8H3
InChIKeyWJZYWQBLQXXLFF-UHFFFAOYSA-N
XLogP9.83
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.21
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?
The IUPAC name of benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate (CID 173287933) is benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate.
What is the SMILES notation for benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?
The canonical SMILES for benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate is CC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5C(OCCCOc6ccccc6)C(OC5(O[SiH](C)C)O2)C4C(C)(C)C)C13C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?
The InChIKey is WJZYWQBLQXXLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68O10Si/c1-34(2)42-29-38-30-50(32-55)41-26-25-35(3)40(41)31-51(38,52(42,50)48(56)60-43(36-19-12-9-13-20-36)37-21-14-10-15-22-37)33-59-53-46(49(4,5)6)44-45(47(62-53)54(61-44,63-53)64-65(7)8)58-28-18-27-57-39-23-16-11-17-24-39/h9-17,19-24,29,32,34-35,38,40-41,43-47,65H,18,25-28,30-31,33H2,1-8H3.
What are the key properties of benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate?
benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate has a molecular weight of 905.21 g/mol, XLogP of 9.83, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[[9-tert-butyl-3-dimethylsilyloxy-8-(3-phenoxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate is sourced from PubChem (CID 173287933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).