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

C29H35FO6Si — CID 59059540

IUPAC10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1C(C(=O)OCC[Si](C)(C)C)C2CC(=O)[C@H]1c1cc(OCc3cccc(F)c3)ccc12
InChIInChI=1S/C29H35FO6Si/c1-5-11-34-29(33)27-25-22-15-20(36-17-18-7-6-8-19(30)14-18)9-10-21(22)23(16-24(25)31)26(27)28(32)35-12-13-37(2,3)4/h6-10,14-15,23,25-27H,5,11-13,16-17H2,1-4H3/t23?,25-,26?,27-/m1/s1
InChIKeyCNNBIVTZUZXXKD-UDVZQLPGSA-N
MW526.68 g/mol
LogP5.63
Rot. Bonds10

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

10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (PubChem CID 59059540) has the molecular formula C29H35FO6Si and a molecular weight of 526.68 g/mol. Its IUPAC name is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[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,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
PubChem CID59059540
Molecular FormulaC29H35FO6Si
Molecular Weight526.68 g/mol
Exact Mass526.22
IUPAC Name10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate
SMILESCCCOC(=O)[C@H]1C(C(=O)OCC[Si](C)(C)C)C2CC(=O)[C@H]1c1cc(OCc3cccc(F)c3)ccc12
InChIInChI=1S/C29H35FO6Si/c1-5-11-34-29(33)27-25-22-15-20(36-17-18-7-6-8-19(30)14-18)9-10-21(22)23(16-24(25)31)26(27)28(32)35-12-13-37(2,3)4/h6-10,14-15,23,25-27H,5,11-13,16-17H2,1-4H3/t23?,25-,26?,27-/m1/s1
InChIKeyCNNBIVTZUZXXKD-UDVZQLPGSA-N
XLogP5.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-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-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[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,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate (CID 59059540) is 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[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,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[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,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is CCCOC(=O)[C@H]1C(C(=O)OCC[Si](C)(C)C)C2CC(=O)[C@H]1c1cc(OCc3cccc(F)c3)ccc12.
What is the InChIKey of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
The InChIKey is CNNBIVTZUZXXKD-UDVZQLPGSA-N. The full InChI is InChI=1S/C29H35FO6Si/c1-5-11-34-29(33)27-25-22-15-20(36-17-18-7-6-8-19(30)14-18)9-10-21(22)23(16-24(25)31)26(27)28(32)35-12-13-37(2,3)4/h6-10,14-15,23,25-27H,5,11-13,16-17H2,1-4H3/t23?,25-,26?,27-/m1/s1.
What are the key properties of 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate?
10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate has a molecular weight of 526.68 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propyl 9-O-(2-trimethylsilylethyl) (1R,10R)-4-[(3-fluorophenyl)methoxy]-11-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9,10-dicarboxylate is sourced from PubChem (CID 59059540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).