[2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane

C26H41F3O4Si — CID 90828620

IUPAC[2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane
SMILESC[Si](C)(C)C.O=C(OC12CCCCC1OC(O)(C(F)(F)F)C2)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H29F3O4.C4H12Si/c23-22(24,25)21(27)10-20(6-2-1-3-16(20)28-21)29-19(26)15-9-13-8-14(15)18-12-5-4-11(7-12)17(13)18;1-5(2,3)4/h11-18,27H,1-10H2;1-4H3
InChIKeyXLWWLTUFTRGICL-UHFFFAOYSA-N
MW502.69 g/mol
LogP6.15
Rot. Bonds2

About [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane

[2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane (PubChem CID 90828620) has the molecular formula C26H41F3O4Si and a molecular weight of 502.69 g/mol. Its IUPAC name is [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane.

Molecular Properties

Compound Name[2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane
PubChem CID90828620
Molecular FormulaC26H41F3O4Si
Molecular Weight502.69 g/mol
Exact Mass502.27
IUPAC Name[2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane
SMILESC[Si](C)(C)C.O=C(OC12CCCCC1OC(O)(C(F)(F)F)C2)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C22H29F3O4.C4H12Si/c23-22(24,25)21(27)10-20(6-2-1-3-16(20)28-21)29-19(26)15-9-13-8-14(15)18-12-5-4-11(7-12)17(13)18;1-5(2,3)4/h11-18,27H,1-10H2;1-4H3
InChIKeyXLWWLTUFTRGICL-UHFFFAOYSA-N
XLogP6.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane?
The IUPAC name of [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane (CID 90828620) is [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane.
What is the SMILES notation for [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane?
The canonical SMILES for [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane is C[Si](C)(C)C.O=C(OC12CCCCC1OC(O)(C(F)(F)F)C2)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane?
The InChIKey is XLWWLTUFTRGICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O4.C4H12Si/c23-22(24,25)21(27)10-20(6-2-1-3-16(20)28-21)29-19(26)15-9-13-8-14(15)18-12-5-4-11(7-12)17(13)18;1-5(2,3)4/h11-18,27H,1-10H2;1-4H3.
What are the key properties of [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane?
[2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane has a molecular weight of 502.69 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(trifluoromethyl)-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetramethylsilane is sourced from PubChem (CID 90828620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).