tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane

C32H48F6O5 — CID 157402361

IUPACtert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane
SMILESCC1CC2C3CC(CC(O)(F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(CC(=O)OC(C)(C)C)C(C3)C2OC1C.FCF
InChIInChI=1S/C31H46F4O5.CH2F2/c1-14-6-21-17-8-19(13-30(32,37)31(33,34)35)23(10-17)28(21)39-26(14)20-12-24-16-7-18(11-25(36)40-29(3,4)5)22(9-16)27(24)38-15(20)2;2-1-3/h14-24,26-28,37H,6-13H2,1-5H3;1H2
InChIKeyBNHZDJSOPIGJCA-UHFFFAOYSA-N
MW626.72 g/mol
LogP7.34
Rot. Bonds5

About tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane

tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane (PubChem CID 157402361) has the molecular formula C32H48F6O5 and a molecular weight of 626.72 g/mol. Its IUPAC name is tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane.

Molecular Properties

Compound Nametert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane
PubChem CID157402361
Molecular FormulaC32H48F6O5
Molecular Weight626.72 g/mol
Exact Mass626.34
IUPAC Nametert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane
SMILESCC1CC2C3CC(CC(O)(F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(CC(=O)OC(C)(C)C)C(C3)C2OC1C.FCF
InChIInChI=1S/C31H46F4O5.CH2F2/c1-14-6-21-17-8-19(13-30(32,37)31(33,34)35)23(10-17)28(21)39-26(14)20-12-24-16-7-18(11-25(36)40-29(3,4)5)22(9-16)27(24)38-15(20)2;2-1-3/h14-24,26-28,37H,6-13H2,1-5H3;1H2
InChIKeyBNHZDJSOPIGJCA-UHFFFAOYSA-N
XLogP7.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane?
The IUPAC name of tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane (CID 157402361) is tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane.
What is the SMILES notation for tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane?
The canonical SMILES for tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane is CC1CC2C3CC(CC(O)(F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(CC(=O)OC(C)(C)C)C(C3)C2OC1C.FCF.
What is the InChIKey of tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane?
The InChIKey is BNHZDJSOPIGJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F4O5.CH2F2/c1-14-6-21-17-8-19(13-30(32,37)31(33,34)35)23(10-17)28(21)39-26(14)20-12-24-16-7-18(11-25(36)40-29(3,4)5)22(9-16)27(24)38-15(20)2;2-1-3/h14-24,26-28,37H,6-13H2,1-5H3;1H2.
What are the key properties of tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane?
tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane has a molecular weight of 626.72 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate;difluoromethane is sourced from PubChem (CID 157402361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).