benzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-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

C61H90O9Si — CID 173287721

IUPACbenzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-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
SMILESCCCCCCCCCCCCCCCCOC1C2OC3(O[SiH](C)C)OC(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)OC(c4ccccc4)c4ccccc4)(OC13)C2C(C)(C)C
InChIInChI=1S/C61H90O9Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-29-36-64-52-51-53(56(5,6)7)60(68-54(52)61(67-51,69-60)70-71(8)9)65-41-58-39-47-43(4)34-35-48(47)57(40-62)38-46(58)37-49(42(2)3)59(57,58)55(63)66-50(44-30-25-23-26-31-44)45-32-27-24-28-33-45/h23-28,30-33,37,40,42-43,46-48,50-54,71H,10-22,29,34-36,38-39,41H2,1-9H3
InChIKeyCLAQMMDTUYDGOD-UHFFFAOYSA-N
MW995.47 g/mol
LogP13.84
Rot. Bonds27

About benzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-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-hexadecoxy-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 173287721) has the molecular formula C61H90O9Si and a molecular weight of 995.47 g/mol. Its IUPAC name is benzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-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-hexadecoxy-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 CID173287721
Molecular FormulaC61H90O9Si
Molecular Weight995.47 g/mol
Exact Mass994.64
IUPAC Namebenzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-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
SMILESCCCCCCCCCCCCCCCCOC1C2OC3(O[SiH](C)C)OC(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)OC(c4ccccc4)c4ccccc4)(OC13)C2C(C)(C)C
InChIInChI=1S/C61H90O9Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-29-36-64-52-51-53(56(5,6)7)60(68-54(52)61(67-51,69-60)70-71(8)9)65-41-58-39-47-43(4)34-35-48(47)57(40-62)38-46(58)37-49(42(2)3)59(57,58)55(63)66-50(44-30-25-23-26-31-44)45-32-27-24-28-33-45/h23-28,30-33,37,40,42-43,46-48,50-54,71H,10-22,29,34-36,38-39,41H2,1-9H3
InChIKeyCLAQMMDTUYDGOD-UHFFFAOYSA-N
XLogP13.84
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.47
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-hexadecoxy-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-hexadecoxy-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-hexadecoxy-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 173287721) is benzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-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-hexadecoxy-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-hexadecoxy-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 CCCCCCCCCCCCCCCCOC1C2OC3(O[SiH](C)C)OC(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)OC(c4ccccc4)c4ccccc4)(OC13)C2C(C)(C)C.
What is the InChIKey of benzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-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 CLAQMMDTUYDGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H90O9Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-29-36-64-52-51-53(56(5,6)7)60(68-54(52)61(67-51,69-60)70-71(8)9)65-41-58-39-47-43(4)34-35-48(47)57(40-62)38-46(58)37-49(42(2)3)59(57,58)55(63)66-50(44-30-25-23-26-31-44)45-32-27-24-28-33-45/h23-28,30-33,37,40,42-43,46-48,50-54,71H,10-22,29,34-36,38-39,41H2,1-9H3.
What are the key properties of benzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-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-hexadecoxy-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 995.47 g/mol, XLogP of 13.84, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(9-tert-butyl-3-dimethylsilyloxy-8-hexadecoxy-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 173287721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).