tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C31H45F3O7 — CID 23399653

IUPACtert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C31H45F3O7/c1-16-6-19-18-7-20(21(8-18)24(35)40-26(2,3)4)23(19)39-22(16)12-27(5,31(32,33)34)25(36)41-30-11-17-9-28(37,14-30)13-29(38,10-17)15-30/h16-23,37-38H,6-15H2,1-5H3
InChIKeyQOXZUWQGLAXJDN-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 23399653) has the molecular formula C31H45F3O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID23399653
Molecular FormulaC31H45F3O7
Molecular Weight586.69 g/mol
Exact Mass586.31
IUPAC Nametert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C31H45F3O7/c1-16-6-19-18-7-20(21(8-18)24(35)40-26(2,3)4)23(19)39-22(16)12-27(5,31(32,33)34)25(36)41-30-11-17-9-28(37,14-30)13-29(38,10-17)15-30/h16-23,37-38H,6-15H2,1-5H3
InChIKeyQOXZUWQGLAXJDN-UHFFFAOYSA-N
XLogP5.09
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 23399653) is tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is CC1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C)(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The InChIKey is QOXZUWQGLAXJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3O7/c1-16-6-19-18-7-20(21(8-18)24(35)40-26(2,3)4)23(19)39-22(16)12-27(5,31(32,33)34)25(36)41-30-11-17-9-28(37,14-30)13-29(38,10-17)15-30/h16-23,37-38H,6-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 23399653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).