10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

C26H29FO6Si — CID 101157774

IUPAC10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESC[Si](C)(C)CCOC(=O)[C@H]1[C@H](C(=O)OCc2cccc(F)c2)[C@H]2C(=O)C[C@@H]1c1ccc(O)cc12
InChIInChI=1S/C26H29FO6Si/c1-34(2,3)10-9-32-25(30)23-20-13-21(29)22(19-12-17(28)7-8-18(19)20)24(23)26(31)33-14-15-5-4-6-16(27)11-15/h4-8,11-12,20,22-24,28H,9-10,13-14H2,1-3H3/t20-,22-,23-,24-/m1/s1
InChIKeyHARHJEIXHQYICQ-MSNJVRRCSA-N
MW484.60 g/mol
LogP4.54
Rot. Bonds7

About 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate

10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 101157774) has the molecular formula C26H29FO6Si and a molecular weight of 484.60 g/mol. Its IUPAC name is 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.

Molecular Properties

Compound Name10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID101157774
Molecular FormulaC26H29FO6Si
Molecular Weight484.60 g/mol
Exact Mass484.17
IUPAC Name10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESC[Si](C)(C)CCOC(=O)[C@H]1[C@H](C(=O)OCc2cccc(F)c2)[C@H]2C(=O)C[C@@H]1c1ccc(O)cc12
InChIInChI=1S/C26H29FO6Si/c1-34(2,3)10-9-32-25(30)23-20-13-21(29)22(19-12-17(28)7-8-18(19)20)24(23)26(31)33-14-15-5-4-6-16(27)11-15/h4-8,11-12,20,22-24,28H,9-10,13-14H2,1-3H3/t20-,22-,23-,24-/m1/s1
InChIKeyHARHJEIXHQYICQ-MSNJVRRCSA-N
XLogP4.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The IUPAC name of 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 101157774) is 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate.
What is the SMILES notation for 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The canonical SMILES for 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is C[Si](C)(C)CCOC(=O)[C@H]1[C@H](C(=O)OCc2cccc(F)c2)[C@H]2C(=O)C[C@@H]1c1ccc(O)cc12.
What is the InChIKey of 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is HARHJEIXHQYICQ-MSNJVRRCSA-N. The full InChI is InChI=1S/C26H29FO6Si/c1-34(2,3)10-9-32-25(30)23-20-13-21(29)22(19-12-17(28)7-8-18(19)20)24(23)26(31)33-14-15-5-4-6-16(27)11-15/h4-8,11-12,20,22-24,28H,9-10,13-14H2,1-3H3/t20-,22-,23-,24-/m1/s1.
What are the key properties of 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 484.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(3-fluorophenyl)methyl] 9-O-(2-trimethylsilylethyl) (1R,8S,9R,10R)-4-hydroxy-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 101157774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).