[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C23H25F5O7 — CID 59310483

IUPAC[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(=O)OC1C(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)OC(OC(C)=O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C23H25F5O7/c1-9(29)33-19-16(35-22(21(19,24)25,23(26,27)28)34-10(2)30)8-32-20(31)15-7-13-6-14(15)18-12-4-3-11(5-12)17(13)18/h3-4,11-19H,5-8H2,1-2H3
InChIKeyWDTBNQUMNOMSBU-UHFFFAOYSA-N
MW508.44 g/mol
LogP3.41
Rot. Bonds5

About [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 59310483) has the molecular formula C23H25F5O7 and a molecular weight of 508.44 g/mol. Its IUPAC name is [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID59310483
Molecular FormulaC23H25F5O7
Molecular Weight508.44 g/mol
Exact Mass508.15
IUPAC Name[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(=O)OC1C(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)OC(OC(C)=O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C23H25F5O7/c1-9(29)33-19-16(35-22(21(19,24)25,23(26,27)28)34-10(2)30)8-32-20(31)15-7-13-6-14(15)18-12-4-3-11(5-12)17(13)18/h3-4,11-19H,5-8H2,1-2H3
InChIKeyWDTBNQUMNOMSBU-UHFFFAOYSA-N
XLogP3.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 59310483) is [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(=O)OC1C(COC(=O)C2CC3CC2C2C4C=CC(C4)C32)OC(OC(C)=O)(C(F)(F)F)C1(F)F.
What is the InChIKey of [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is WDTBNQUMNOMSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5O7/c1-9(29)33-19-16(35-22(21(19,24)25,23(26,27)28)34-10(2)30)8-32-20(31)15-7-13-6-14(15)18-12-4-3-11(5-12)17(13)18/h3-4,11-19H,5-8H2,1-2H3.
What are the key properties of [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 508.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 59310483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).