benzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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

C43H49NO9 — CID 56626734

IUPACbenzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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(COC24OC5OC(C(OCCCC#N)C5O2)C4O)C13C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49NO9/c1-25(2)32-20-29-21-40(23-45)31-17-16-26(3)30(31)22-41(29,24-49-43-37(46)35-34(48-19-11-10-18-44)36(52-43)38(50-35)53-43)42(32,40)39(47)51-33(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,20,23,25-26,29-31,33-38,46H,10-11,16-17,19,21-22,24H2,1-3H3
InChIKeyBKHYZUWNEUKVBW-UHFFFAOYSA-N
MW723.86 g/mol
LogP6.03
Rot. Bonds13

About benzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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-[[8-(3-cyanopropoxy)-9-hydroxy-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 56626734) has the molecular formula C43H49NO9 and a molecular weight of 723.86 g/mol. Its IUPAC name is benzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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-[[8-(3-cyanopropoxy)-9-hydroxy-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 CID56626734
Molecular FormulaC43H49NO9
Molecular Weight723.86 g/mol
Exact Mass723.34
IUPAC Namebenzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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(COC24OC5OC(C(OCCCC#N)C5O2)C4O)C13C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49NO9/c1-25(2)32-20-29-21-40(23-45)31-17-16-26(3)30(31)22-41(29,24-49-43-37(46)35-34(48-19-11-10-18-44)36(52-43)38(50-35)53-43)42(32,40)39(47)51-33(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,20,23,25-26,29-31,33-38,46H,10-11,16-17,19,21-22,24H2,1-3H3
InChIKeyBKHYZUWNEUKVBW-UHFFFAOYSA-N
XLogP6.03
TPSA133.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.86
LogP ≤ 56.03
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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-[[8-(3-cyanopropoxy)-9-hydroxy-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-[[8-(3-cyanopropoxy)-9-hydroxy-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 56626734) is benzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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-[[8-(3-cyanopropoxy)-9-hydroxy-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-[[8-(3-cyanopropoxy)-9-hydroxy-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(COC24OC5OC(C(OCCCC#N)C5O2)C4O)C13C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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 BKHYZUWNEUKVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49NO9/c1-25(2)32-20-29-21-40(23-45)31-17-16-26(3)30(31)22-41(29,24-49-43-37(46)35-34(48-19-11-10-18-44)36(52-43)38(50-35)53-43)42(32,40)39(47)51-33(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-9,12-15,20,23,25-26,29-31,33-38,46H,10-11,16-17,19,21-22,24H2,1-3H3.
What are the key properties of benzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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-[[8-(3-cyanopropoxy)-9-hydroxy-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 723.86 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-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 56626734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).