(1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

C29H42F2O9Si — CID 58226025

IUPAC(1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCC1C2CC(C(=O)OC3C(=O)OC4C5OC6(CCC(C(=O)OC(F)(F)CC[Si](C)(C)C)CC6)OC5OC34)C(C2)C1C
InChIInChI=1S/C29H42F2O9Si/c1-14-15(2)18-12-17(14)13-19(18)25(33)36-22-20-21(35-26(22)34)23-27(37-20)40-28(38-23)8-6-16(7-9-28)24(32)39-29(30,31)10-11-41(3,4)5/h14-23,27H,6-13H2,1-5H3
InChIKeySFRGSRTZLAHLKE-UHFFFAOYSA-N
MW600.73 g/mol
LogP4.64
Rot. Bonds7

About (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

(1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (PubChem CID 58226025) has the molecular formula C29H42F2O9Si and a molecular weight of 600.73 g/mol. Its IUPAC name is (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Name(1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
PubChem CID58226025
Molecular FormulaC29H42F2O9Si
Molecular Weight600.73 g/mol
Exact Mass600.26
IUPAC Name(1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCC1C2CC(C(=O)OC3C(=O)OC4C5OC6(CCC(C(=O)OC(F)(F)CC[Si](C)(C)C)CC6)OC5OC34)C(C2)C1C
InChIInChI=1S/C29H42F2O9Si/c1-14-15(2)18-12-17(14)13-19(18)25(33)36-22-20-21(35-26(22)34)23-27(37-20)40-28(38-23)8-6-16(7-9-28)24(32)39-29(30,31)10-11-41(3,4)5/h14-23,27H,6-13H2,1-5H3
InChIKeySFRGSRTZLAHLKE-UHFFFAOYSA-N
XLogP4.64
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.73
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (CID 58226025) is (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is CC1C2CC(C(=O)OC3C(=O)OC4C5OC6(CCC(C(=O)OC(F)(F)CC[Si](C)(C)C)CC6)OC5OC34)C(C2)C1C.
What is the InChIKey of (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The InChIKey is SFRGSRTZLAHLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2O9Si/c1-14-15(2)18-12-17(14)13-19(18)25(33)36-22-20-21(35-26(22)34)23-27(37-20)40-28(38-23)8-6-16(7-9-28)24(32)39-29(30,31)10-11-41(3,4)5/h14-23,27H,6-13H2,1-5H3.
What are the key properties of (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
(1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate has a molecular weight of 600.73 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-3-trimethylsilylpropyl) 9-(5,6-dimethylbicyclo[2.2.1]heptane-2-carbonyl)oxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 58226025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).