[9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

C22H25F5O8 — CID 129119178

IUPAC[9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C1(OC2(C)COC(O)(C(F)(F)F)C2(F)F)CCCC1
InChIInChI=1S/C22H25F5O8/c1-9(2)16(28)33-15-13-11(10-12(32-13)14(15)34-17(10)29)19(6-4-5-7-19)35-18(3)8-31-21(30,20(18,23)24)22(25,26)27/h10-15,30H,1,4-8H2,2-3H3
InChIKeyKGEFKTQAUMILSZ-UHFFFAOYSA-N
MW512.42 g/mol
LogP2.42
Rot. Bonds5

About [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate

[9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (PubChem CID 129119178) has the molecular formula C22H25F5O8 and a molecular weight of 512.42 g/mol. Its IUPAC name is [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
PubChem CID129119178
Molecular FormulaC22H25F5O8
Molecular Weight512.42 g/mol
Exact Mass512.15
IUPAC Name[9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C1(OC2(C)COC(O)(C(F)(F)F)C2(F)F)CCCC1
InChIInChI=1S/C22H25F5O8/c1-9(2)16(28)33-15-13-11(10-12(32-13)14(15)34-17(10)29)19(6-4-5-7-19)35-18(3)8-31-21(30,20(18,23)24)22(25,26)27/h10-15,30H,1,4-8H2,2-3H3
InChIKeyKGEFKTQAUMILSZ-UHFFFAOYSA-N
XLogP2.42
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate (CID 129119178) is [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2OC(=O)C3C2OC1C3C1(OC2(C)COC(O)(C(F)(F)F)C2(F)F)CCCC1.
What is the InChIKey of [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
The InChIKey is KGEFKTQAUMILSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5O8/c1-9(2)16(28)33-15-13-11(10-12(32-13)14(15)34-17(10)29)19(6-4-5-7-19)35-18(3)8-31-21(30,20(18,23)24)22(25,26)27/h10-15,30H,1,4-8H2,2-3H3.
What are the key properties of [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate?
[9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate has a molecular weight of 512.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[1-[4,4-difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-3-yl]oxycyclopentyl]-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 129119178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).