(12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene

C20H10F8O — CID 10884261

IUPAC(12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene
SMILESFC1(F)c2ccc(cc2)C(F)(F)C(F)(F)c2ccc(c3c2[C@H]2C=C[C@@H]3O2)C1(F)F
InChIInChI=1S/C20H10F8O/c21-17(22)9-1-2-10(4-3-9)18(23,24)20(27,28)12-6-5-11(19(17,25)26)15-13-7-8-14(29-13)16(12)15/h1-8,13-14H/t13-,14+
InChIKeyIBQTVJRMFIZTSV-OKILXGFUSA-N
MW418.28 g/mol
LogP6.45
Rot. Bonds

About (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene

(12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene (PubChem CID 10884261) has the molecular formula C20H10F8O and a molecular weight of 418.28 g/mol. Its IUPAC name is (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene.

Molecular Properties

Compound Name(12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene
PubChem CID10884261
Molecular FormulaC20H10F8O
Molecular Weight418.28 g/mol
Exact Mass418.06
IUPAC Name(12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene
SMILESFC1(F)c2ccc(cc2)C(F)(F)C(F)(F)c2ccc(c3c2[C@H]2C=C[C@@H]3O2)C1(F)F
InChIInChI=1S/C20H10F8O/c21-17(22)9-1-2-10(4-3-9)18(23,24)20(27,28)12-6-5-11(19(17,25)26)15-13-7-8-14(29-13)16(12)15/h1-8,13-14H/t13-,14+
InChIKeyIBQTVJRMFIZTSV-OKILXGFUSA-N
XLogP6.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene?
The IUPAC name of (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene (CID 10884261) is (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene.
What is the SMILES notation for (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene?
The canonical SMILES for (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene is FC1(F)c2ccc(cc2)C(F)(F)C(F)(F)c2ccc(c3c2[C@H]2C=C[C@@H]3O2)C1(F)F.
What is the InChIKey of (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene?
The InChIKey is IBQTVJRMFIZTSV-OKILXGFUSA-N. The full InChI is InChI=1S/C20H10F8O/c21-17(22)9-1-2-10(4-3-9)18(23,24)20(27,28)12-6-5-11(19(17,25)26)15-13-7-8-14(29-13)16(12)15/h1-8,13-14H/t13-,14+.
What are the key properties of (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene?
(12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene has a molecular weight of 418.28 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15S)-2,2,3,3,8,8,9,9-octafluoro-19-oxapentacyclo[8.6.2.24,7.112,15.011,16]henicosa-1(16),4,6,10,13,17,20-heptaene is sourced from PubChem (CID 10884261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).