(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C17H22F2O3 — CID 70992435

IUPAC(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(CO)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C(F)F
InChIInChI=1S/C17H22F2O3/c1-17(7-20,16(18)19)22-15(21)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h2-3,8-14,16,20H,4-7H2,1H3
InChIKeyZOLMNULWYFRHCU-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.64
Rot. Bonds4

About (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 70992435) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 g/mol. Its IUPAC name is (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID70992435
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Name(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(CO)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C(F)F
InChIInChI=1S/C17H22F2O3/c1-17(7-20,16(18)19)22-15(21)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h2-3,8-14,16,20H,4-7H2,1H3
InChIKeyZOLMNULWYFRHCU-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 70992435) is (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(CO)(OC(=O)C1CC2CC1C1C3C=CC(C3)C21)C(F)F.
What is the InChIKey of (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ZOLMNULWYFRHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O3/c1-17(7-20,16(18)19)22-15(21)12-6-10-5-11(12)14-9-3-2-8(4-9)13(10)14/h2-3,8-14,16,20H,4-7H2,1H3.
What are the key properties of (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-3-hydroxy-2-methylpropan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 70992435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).