[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C27H31F5O5 — CID 71012000

IUPAC[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OC12CC3CC(C1)C1(OCOC(O)(C(F)(F)F)C1(F)F)C(C3)C2)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C27H31F5O5/c28-25(29)24(35-11-36-26(25,34)27(30,31)32)16-3-12-4-17(24)10-23(8-12,9-16)37-22(33)19-7-15-6-18(19)21-14-2-1-13(5-14)20(15)21/h1-2,12-21,34H,3-11H2
InChIKeyYOLLYVISGRAMJZ-UHFFFAOYSA-N
MW530.53 g/mol
LogP4.83
Rot. Bonds2

About [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 71012000) has the molecular formula C27H31F5O5 and a molecular weight of 530.53 g/mol. Its IUPAC name is [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID71012000
Molecular FormulaC27H31F5O5
Molecular Weight530.53 g/mol
Exact Mass530.21
IUPAC Name[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESO=C(OC12CC3CC(C1)C1(OCOC(O)(C(F)(F)F)C1(F)F)C(C3)C2)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C27H31F5O5/c28-25(29)24(35-11-36-26(25,34)27(30,31)32)16-3-12-4-17(24)10-23(8-12,9-16)37-22(33)19-7-15-6-18(19)21-14-2-1-13(5-14)20(15)21/h1-2,12-21,34H,3-11H2
InChIKeyYOLLYVISGRAMJZ-UHFFFAOYSA-N
XLogP4.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 71012000) is [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is O=C(OC12CC3CC(C1)C1(OCOC(O)(C(F)(F)F)C1(F)F)C(C3)C2)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is YOLLYVISGRAMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5O5/c28-25(29)24(35-11-36-26(25,34)27(30,31)32)16-3-12-4-17(24)10-23(8-12,9-16)37-22(33)19-7-15-6-18(19)21-14-2-1-13(5-14)20(15)21/h1-2,12-21,34H,3-11H2.
What are the key properties of [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 530.53 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 71012000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).