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

C29H33F5O6 — CID 59310438

IUPAC[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(=O)OC1(C(F)(F)F)OCOC2(C3CC4CC2CC(OC(=O)C2CC5CC2C2C6C=CC(C6)C52)(C4)C3)C1(F)F
InChIInChI=1S/C29H33F5O6/c1-13(35)39-28(29(32,33)34)27(30,31)26(37-12-38-28)18-4-14-5-19(26)11-25(9-14,10-18)40-24(36)21-8-17-7-20(21)23-16-3-2-15(6-16)22(17)23/h2-3,14-23H,4-12H2,1H3
InChIKeyUDXLIXTVLQPNLB-UHFFFAOYSA-N
MW572.57 g/mol
LogP5.40
Rot. Bonds3

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

[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 59310438) has the molecular formula C29H33F5O6 and a molecular weight of 572.57 g/mol. Its IUPAC name is [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID59310438
Molecular FormulaC29H33F5O6
Molecular Weight572.57 g/mol
Exact Mass572.22
IUPAC Name[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(=O)OC1(C(F)(F)F)OCOC2(C3CC4CC2CC(OC(=O)C2CC5CC2C2C6C=CC(C6)C52)(C4)C3)C1(F)F
InChIInChI=1S/C29H33F5O6/c1-13(35)39-28(29(32,33)34)27(30,31)26(37-12-38-28)18-4-14-5-19(26)11-25(9-14,10-18)40-24(36)21-8-17-7-20(21)23-16-3-2-15(6-16)22(17)23/h2-3,14-23H,4-12H2,1H3
InChIKeyUDXLIXTVLQPNLB-UHFFFAOYSA-N
XLogP5.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 59310438) is [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(=O)OC1(C(F)(F)F)OCOC2(C3CC4CC2CC(OC(=O)C2CC5CC2C2C6C=CC(C6)C52)(C4)C3)C1(F)F.
What is the InChIKey of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is UDXLIXTVLQPNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F5O6/c1-13(35)39-28(29(32,33)34)27(30,31)26(37-12-38-28)18-4-14-5-19(26)11-25(9-14,10-18)40-24(36)21-8-17-7-20(21)23-16-3-2-15(6-16)22(17)23/h2-3,14-23H,4-12H2,1H3.
What are the key properties of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 572.57 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 59310438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).