5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate

C43H62F6O10 — CID 21020788

IUPAC5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate
SMILESC=C(OC(C)(C)C)C1CC2CC1C(C)C2C(C)(CC(C)(CC1C(=O)OC(=O)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(=O)OC(C)(C)C)C(=O)OCO
InChIInChI=1S/C43H62F6O10/c1-20-23-12-25(16-41(55,42(44,45)46)43(47,48)49)28(13-23)30(20)31-29(33(51)57-34(31)52)17-39(10,35(53)59-38(7,8)9)18-40(11,36(54)56-19-50)32-21(2)26-14-24(32)15-27(26)22(3)58-37(4,5)6/h20-21,23-32,50,55H,3,12-19H2,1-2,4-11H3
InChIKeyQUPILAYWOFTACE-UHFFFAOYSA-N
MW852.95 g/mol
LogP8.32
Rot. Bonds13

About 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate

5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate (PubChem CID 21020788) has the molecular formula C43H62F6O10 and a molecular weight of 852.95 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate
PubChem CID21020788
Molecular FormulaC43H62F6O10
Molecular Weight852.95 g/mol
Exact Mass852.42
IUPAC Name5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate
SMILESC=C(OC(C)(C)C)C1CC2CC1C(C)C2C(C)(CC(C)(CC1C(=O)OC(=O)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(=O)OC(C)(C)C)C(=O)OCO
InChIInChI=1S/C43H62F6O10/c1-20-23-12-25(16-41(55,42(44,45)46)43(47,48)49)28(13-23)30(20)31-29(33(51)57-34(31)52)17-39(10,35(53)59-38(7,8)9)18-40(11,36(54)56-19-50)32-21(2)26-14-24(32)15-27(26)22(3)58-37(4,5)6/h20-21,23-32,50,55H,3,12-19H2,1-2,4-11H3
InChIKeyQUPILAYWOFTACE-UHFFFAOYSA-N
XLogP8.32
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.95
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate (CID 21020788) is 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate is C=C(OC(C)(C)C)C1CC2CC1C(C)C2C(C)(CC(C)(CC1C(=O)OC(=O)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(=O)OC(C)(C)C)C(=O)OCO.
What is the InChIKey of 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
The InChIKey is QUPILAYWOFTACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62F6O10/c1-20-23-12-25(16-41(55,42(44,45)46)43(47,48)49)28(13-23)30(20)31-29(33(51)57-34(31)52)17-39(10,35(53)59-38(7,8)9)18-40(11,36(54)56-19-50)32-21(2)26-14-24(32)15-27(26)22(3)58-37(4,5)6/h20-21,23-32,50,55H,3,12-19H2,1-2,4-11H3.
What are the key properties of 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate?
5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate has a molecular weight of 852.95 g/mol, XLogP of 8.32, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(hydroxymethyl) 2,4-dimethyl-2-[3-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-bicyclo[2.2.1]heptanyl]-4-[[4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]methyl]pentanedioate is sourced from PubChem (CID 21020788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).