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

C31H41F9O4 — CID 23399662

IUPAC(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
SMILESCC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C31H41F9O4/c1-14-4-21-17-10-18(12-28(42,30(35,36)37)31(38,39)40)22(11-17)24(21)43-23(14)13-26(2,29(32,33)34)25(41)44-27(3)19-6-15-5-16(8-19)9-20(27)7-15/h14-24,42H,4-13H2,1-3H3
InChIKeyIKRSMMZUWDCNKD-UHFFFAOYSA-N
MW648.65 g/mol
LogP8.01
Rot. Bonds6

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

(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate (PubChem CID 23399662) has the molecular formula C31H41F9O4 and a molecular weight of 648.65 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
PubChem CID23399662
Molecular FormulaC31H41F9O4
Molecular Weight648.65 g/mol
Exact Mass648.29
IUPAC Name(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
SMILESCC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C31H41F9O4/c1-14-4-21-17-10-18(12-28(42,30(35,36)37)31(38,39)40)22(11-17)24(21)43-23(14)13-26(2,29(32,33)34)25(41)44-27(3)19-6-15-5-16(8-19)9-20(27)7-15/h14-24,42H,4-13H2,1-3H3
InChIKeyIKRSMMZUWDCNKD-UHFFFAOYSA-N
XLogP8.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.65
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?
The IUPAC name of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate (CID 23399662) is (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate is CC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?
The InChIKey is IKRSMMZUWDCNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F9O4/c1-14-4-21-17-10-18(12-28(42,30(35,36)37)31(38,39)40)22(11-17)24(21)43-23(14)13-26(2,29(32,33)34)25(41)44-27(3)19-6-15-5-16(8-19)9-20(27)7-15/h14-24,42H,4-13H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate?
(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate has a molecular weight of 648.65 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate is sourced from PubChem (CID 23399662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).