[2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C18H24F6O3 — CID 21301996

IUPAC[2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCC(=O)OC(CC1CC2CC1C1OC(C)C(C)CC21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O3/c1-8-4-13-11-5-12(14(6-11)15(13)26-9(8)2)7-16(17(19,20)21,18(22,23)24)27-10(3)25/h8-9,11-15H,4-7H2,1-3H3
InChIKeyTVCZCGXPUWWCLV-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.89
Rot. Bonds3

About [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 21301996) has the molecular formula C18H24F6O3 and a molecular weight of 402.38 g/mol. Its IUPAC name is [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
PubChem CID21301996
Molecular FormulaC18H24F6O3
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC Name[2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCC(=O)OC(CC1CC2CC1C1OC(C)C(C)CC21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O3/c1-8-4-13-11-5-12(14(6-11)15(13)26-9(8)2)7-16(17(19,20)21,18(22,23)24)27-10(3)25/h8-9,11-15H,4-7H2,1-3H3
InChIKeyTVCZCGXPUWWCLV-UHFFFAOYSA-N
XLogP4.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The IUPAC name of [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 21301996) is [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.
What is the SMILES notation for [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The canonical SMILES for [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CC(=O)OC(CC1CC2CC1C1OC(C)C(C)CC21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The InChIKey is TVCZCGXPUWWCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O3/c1-8-4-13-11-5-12(14(6-11)15(13)26-9(8)2)7-16(17(19,20)21,18(22,23)24)27-10(3)25/h8-9,11-15H,4-7H2,1-3H3.
What are the key properties of [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
[2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 402.38 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dimethyl-3-oxatricyclo[6.2.1.02,7]undecan-10-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 21301996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).