tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

About tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 21301990) has the molecular formula C32H44F6O6 and a molecular weight of 638.69 g/mol. Its IUPAC name is tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Name	tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID	21301990
Molecular Formula	C32H44F6O6
Molecular Weight	638.69 g/mol
Exact Mass	638.30
IUPAC Name	tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILES	CC1CC2C3CC(CC(OC=O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChI	InChI=1S/C32H44F6O6/c1-14-6-20-16-7-18(12-30(41-13-39,31(33,34)35)32(36,37)38)21(8-16)26(20)43-25(14)19-11-22-17-9-23(27(22)42-15(19)2)24(10-17)28(40)44-29(3,4)5/h13-27H,6-12H2,1-5H3
InChIKey	XJWBEJUZTSCSAC-UHFFFAOYSA-N
XLogP	6.89
TPSA	71.06 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The IUPAC name of tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 21301990) is tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

What is the SMILES notation for tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The canonical SMILES for tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is CC1CC2C3CC(CC(OC=O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C.

What is the InChIKey of tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

The InChIKey is XJWBEJUZTSCSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F6O6/c1-14-6-20-16-7-18(12-30(41-13-39,31(33,34)35)32(36,37)38)21(8-16)26(20)43-25(14)19-11-22-17-9-23(27(22)42-15(19)2)24(10-17)28(40)44-29(3,4)5/h13-27H,6-12H2,1-5H3.

What are the key properties of tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?

tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 638.69 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 21301990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).