2-(1-adamantyl)propan-2-yl 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

C33H45F9O4 — CID 23399663

IUPAC2-(1-adamantyl)propan-2-yl 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)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C33H45F9O4/c1-16-5-22-20-9-21(14-30(44,32(37,38)39)33(40,41)42)23(10-20)25(22)45-24(16)15-28(4,31(34,35)36)26(43)46-27(2,3)29-11-17-6-18(12-29)8-19(7-17)13-29/h16-25,44H,5-15H2,1-4H3
InChIKeyKBPFCWANLSYMSS-UHFFFAOYSA-N
MW676.70 g/mol
LogP8.79
Rot. Bonds7

About 2-(1-adamantyl)propan-2-yl 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-(1-adamantyl)propan-2-yl 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 23399663) has the molecular formula C33H45F9O4 and a molecular weight of 676.70 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 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 Name2-(1-adamantyl)propan-2-yl 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 CID23399663
Molecular FormulaC33H45F9O4
Molecular Weight676.70 g/mol
Exact Mass676.32
IUPAC Name2-(1-adamantyl)propan-2-yl 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)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C33H45F9O4/c1-16-5-22-20-9-21(14-30(44,32(37,38)39)33(40,41)42)23(10-20)25(22)45-24(16)15-28(4,31(34,35)36)26(43)46-27(2,3)29-11-17-6-18(12-29)8-19(7-17)13-29/h16-25,44H,5-15H2,1-4H3
InChIKeyKBPFCWANLSYMSS-UHFFFAOYSA-N
XLogP8.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.70
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 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-(1-adamantyl)propan-2-yl 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 23399663) is 2-(1-adamantyl)propan-2-yl 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-(1-adamantyl)propan-2-yl 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-(1-adamantyl)propan-2-yl 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)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 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 KBPFCWANLSYMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F9O4/c1-16-5-22-20-9-21(14-30(44,32(37,38)39)33(40,41)42)23(10-20)25(22)45-24(16)15-28(4,31(34,35)36)26(43)46-27(2,3)29-11-17-6-18(12-29)8-19(7-17)13-29/h16-25,44H,5-15H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 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-(1-adamantyl)propan-2-yl 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 676.70 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 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 23399663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).