methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

C23H29F9O5 — CID 23399666

IUPACmethyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCOC(=O)C(C)(CC1OC2C(CC1C)C1CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C2C1)C(F)(F)F
InChIInChI=1S/C23H29F9O5/c1-10-5-14-12-6-13(8-20(22(27,28)29,23(30,31)32)37-11(2)33)15(7-12)17(14)36-16(10)9-19(3,18(34)35-4)21(24,25)26/h10,12-17H,5-9H2,1-4H3
InChIKeyVNJOFQCEUDUNKH-UHFFFAOYSA-N
MW556.46 g/mol
LogP6.00
Rot. Bonds6

About methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 23399666) has the molecular formula C23H29F9O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID23399666
Molecular FormulaC23H29F9O5
Molecular Weight556.46 g/mol
Exact Mass556.19
IUPAC Namemethyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCOC(=O)C(C)(CC1OC2C(CC1C)C1CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C2C1)C(F)(F)F
InChIInChI=1S/C23H29F9O5/c1-10-5-14-12-6-13(8-20(22(27,28)29,23(30,31)32)37-11(2)33)15(7-12)17(14)36-16(10)9-19(3,18(34)35-4)21(24,25)26/h10,12-17H,5-9H2,1-4H3
InChIKeyVNJOFQCEUDUNKH-UHFFFAOYSA-N
XLogP6.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 23399666) is methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is COC(=O)C(C)(CC1OC2C(CC1C)C1CC(CC(OC(C)=O)(C(F)(F)F)C(F)(F)F)C2C1)C(F)(F)F.
What is the InChIKey of methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is VNJOFQCEUDUNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F9O5/c1-10-5-14-12-6-13(8-20(22(27,28)29,23(30,31)32)37-11(2)33)15(7-12)17(14)36-16(10)9-19(3,18(34)35-4)21(24,25)26/h10,12-17H,5-9H2,1-4H3.
What are the key properties of methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 556.46 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[10-[2-acetyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 23399666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).