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

C31H46F4O5 — CID 21301992

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
SMILESCC1CC2C3CC(CC(O)(F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(CC(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C31H46F4O5/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/h14-24,26-28,37H,6-13H2,1-5H3
InChIKeyZBZQICODTRSRNQ-UHFFFAOYSA-N
MW574.70 g/mol
LogP6.46
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

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 (PubChem CID 21301992) has the molecular formula C31H46F4O5 and a molecular weight of 574.70 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.

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
PubChem CID21301992
Molecular FormulaC31H46F4O5
Molecular Weight574.70 g/mol
Exact Mass574.33
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
SMILESCC1CC2C3CC(CC(O)(F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(CC(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C31H46F4O5/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/h14-24,26-28,37H,6-13H2,1-5H3
InChIKeyZBZQICODTRSRNQ-UHFFFAOYSA-N
XLogP6.46
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 56.46
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 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?
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 (CID 21301992) 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.
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?
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 is CC1CC2C3CC(CC(O)(F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(CC(=O)OC(C)(C)C)C(C3)C2OC1C.
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?
The InChIKey is ZBZQICODTRSRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F4O5/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/h14-24,26-28,37H,6-13H2,1-5H3.
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?
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 has a molecular weight of 574.70 g/mol, XLogP of 6.46, 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 is sourced from PubChem (CID 21301992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).