10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

C29H36FNO6Si — CID 59059519

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2C/C(=N/OCc3ccc(F)cc3)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C29H36FNO6Si/c1-5-12-35-29(34)27-25-22-15-20(32)10-11-21(22)23(26(27)28(33)36-13-14-38(2,3)4)16-24(25)31-37-17-18-6-8-19(30)9-7-18/h6-11,15,23,25-27,32H,5,12-14,16-17H2,1-4H3/b31-24-/t23?,25-,26-,27-/m1/s1
InChIKeyZVVYYJYDHKPYME-ZIBGMJKCSA-N
MW541.69 g/mol
LogP5.76
Rot. Bonds10

About 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059519) has the molecular formula C29H36FNO6Si and a molecular weight of 541.69 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

Compound Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID59059519
Molecular FormulaC29H36FNO6Si
Molecular Weight541.69 g/mol
Exact Mass541.23
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2C/C(=N/OCc3ccc(F)cc3)[C@H]1c1cc(O)ccc12
InChIInChI=1S/C29H36FNO6Si/c1-5-12-35-29(34)27-25-22-15-20(32)10-11-21(22)23(26(27)28(33)36-13-14-38(2,3)4)16-24(25)31-37-17-18-6-8-19(30)9-7-18/h6-11,15,23,25-27,32H,5,12-14,16-17H2,1-4H3/b31-24-/t23?,25-,26-,27-/m1/s1
InChIKeyZVVYYJYDHKPYME-ZIBGMJKCSA-N
XLogP5.76
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The IUPAC name of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059519) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.
What is the SMILES notation for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The canonical SMILES for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)[C@H]1[C@H](C(=O)OCC[Si](C)(C)C)C2C/C(=N/OCc3ccc(F)cc3)[C@H]1c1cc(O)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is ZVVYYJYDHKPYME-ZIBGMJKCSA-N. The full InChI is InChI=1S/C29H36FNO6Si/c1-5-12-35-29(34)27-25-22-15-20(32)10-11-21(22)23(26(27)28(33)36-13-14-38(2,3)4)16-24(25)31-37-17-18-6-8-19(30)9-7-18/h6-11,15,23,25-27,32H,5,12-14,16-17H2,1-4H3/b31-24-/t23?,25-,26-,27-/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 541.69 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,9R,10R,11Z)-11-[(4-fluorophenyl)methoxyimino]-4-hydroxytricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).