2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane

C23H28F12O3 — CID 23405382

IUPAC2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCC1C(C2C(C)C(C(F)(F)F)(C(F)(F)F)OC2(C(F)(F)F)C(F)(F)F)C2CCC1C2(C)OC1CCCCO1
InChIInChI=1S/C23H28F12O3/c1-10-12-7-8-13(17(12,3)37-14-6-4-5-9-36-14)15(10)16-11(2)18(20(24,25)26,21(27,28)29)38-19(16,22(30,31)32)23(33,34)35/h10-16H,4-9H2,1-3H3
InChIKeyOMRYEQTWLJTDKD-UHFFFAOYSA-N
MW580.45 g/mol
LogP7.59
Rot. Bonds3

About 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane

2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane (PubChem CID 23405382) has the molecular formula C23H28F12O3 and a molecular weight of 580.45 g/mol. Its IUPAC name is 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane.

Molecular Properties

Compound Name2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane
PubChem CID23405382
Molecular FormulaC23H28F12O3
Molecular Weight580.45 g/mol
Exact Mass580.18
IUPAC Name2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCC1C(C2C(C)C(C(F)(F)F)(C(F)(F)F)OC2(C(F)(F)F)C(F)(F)F)C2CCC1C2(C)OC1CCCCO1
InChIInChI=1S/C23H28F12O3/c1-10-12-7-8-13(17(12,3)37-14-6-4-5-9-36-14)15(10)16-11(2)18(20(24,25)26,21(27,28)29)38-19(16,22(30,31)32)23(33,34)35/h10-16H,4-9H2,1-3H3
InChIKeyOMRYEQTWLJTDKD-UHFFFAOYSA-N
XLogP7.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.45
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane with MolForge

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Related Compounds

1-[4,4-dimethyl-1-(oxan-2-yloxy)cyclohexyl]ethanamine
CID 70625745
4,4,5,5-tetramethyl-2-[(Z)-3-(oxan-2-yloxy)prop-2-enyl]-1,3,2-dioxaborolane
CID 13347667
2-[(1,4-dimethylcyclohexyl)methoxy]oxane
CID 15471073
2-methoxy-6-methyl-6-[6-methyl-6-(oxonan-2-yloxy)oxecan-2-yl]oxyoxecane
CID 123438419
(3S)-3-methyl-3-(oxan-2-yloxy)piperidine
CID 169225357
2-methoxyoxepane
CID 24974084
2-(1-ethynylcyclohexyl)oxyoxane
CID 14148172
2-[(E)-prop-1-enoxy]oxane
CID 12835881
2-[4,4-dimethyl-1-(oxan-2-yloxy)cyclohexyl]ethanamine
CID 23339569
2-[4-(2-methyl-1,3-dithian-2-yl)phenoxy]oxane
CID 10267421
2-[2-(oxan-2-yloxy)propan-2-yloxy]oxane
CID 18680583
2-[(2-methyloxiran-2-yl)methoxy]oxane
CID 71425923

Frequently Asked Questions

What is the IUPAC name of 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane?
The IUPAC name of 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane (CID 23405382) is 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane.
What is the SMILES notation for 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane?
The canonical SMILES for 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane is CC1C(C2C(C)C(C(F)(F)F)(C(F)(F)F)OC2(C(F)(F)F)C(F)(F)F)C2CCC1C2(C)OC1CCCCO1.
What is the InChIKey of 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane?
The InChIKey is OMRYEQTWLJTDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F12O3/c1-10-12-7-8-13(17(12,3)37-14-6-4-5-9-36-14)15(10)16-11(2)18(20(24,25)26,21(27,28)29)38-19(16,22(30,31)32)23(33,34)35/h10-16H,4-9H2,1-3H3.
What are the key properties of 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane?
2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane has a molecular weight of 580.45 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,7-dimethyl-3-[4-methyl-2,2,5,5-tetrakis(trifluoromethyl)oxolan-3-yl]-7-bicyclo[2.2.1]heptanyl]oxy]oxane is sourced from PubChem (CID 23405382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).