3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate

C28H33F2O7- — CID 156684592

IUPAC3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C28H34F2O7/c1-27(15-18-14-22(27)21-9-5-8-20(18)21)37-26(34)35-19-12-10-17(11-13-19)24(31)36-23(28(29,30)25(32)33)16-6-3-2-4-7-16/h10-13,16,18,20-23H,2-9,14-15H2,1H3,(H,32,33)/p-1
InChIKeyLBVVJYOIHYTASD-UHFFFAOYSA-M
MW519.56 g/mol
LogP4.91
Rot. Bonds7

About 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate

3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate (PubChem CID 156684592) has the molecular formula C28H33F2O7- and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
PubChem CID156684592
Molecular FormulaC28H33F2O7-
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21
InChIInChI=1S/C28H34F2O7/c1-27(15-18-14-22(27)21-9-5-8-20(18)21)37-26(34)35-19-12-10-17(11-13-19)24(31)36-23(28(29,30)25(32)33)16-6-3-2-4-7-16/h10-13,16,18,20-23H,2-9,14-15H2,1H3,(H,32,33)/p-1
InChIKeyLBVVJYOIHYTASD-UHFFFAOYSA-M
XLogP4.91
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bis[2,2-difluoro-1-oxo-1-[3-(trifluoromethyl)phenoxy]pentan-3-yl] 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116216
[5,5,5-Trifluoro-2-[4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethoxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
CID 90369638
2,2-Difluoro-4-methyl-3-[4-[(7-propan-2-yl-3-bicyclo[3.3.1]nonanyl)oxy]benzoyl]oxypentanoic acid
CID 156383500
3-Cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383506
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383525
2,2-Difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoic acid
CID 156383558
3-Cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoic acid
CID 156383728
3-Cyclohexyl-2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypropanoic acid
CID 156383729
3-Cyclohexyl-3-[4-(1-ethylcyclohexyl)oxycarbonyloxybenzoyl]oxy-2,2-difluoropropanoic acid
CID 156383731
3-Cyclohexyl-2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxypropanoic acid
CID 156383734
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383749
2,2-Difluoro-3-[4-[(2-methyl-2-adamantyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383750

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate (CID 156684592) is 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate is CC1(OC(=O)Oc2ccc(C(=O)OC(C3CCCCC3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1CCCC21.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate?
The InChIKey is LBVVJYOIHYTASD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34F2O7/c1-27(15-18-14-22(27)21-9-5-8-20(18)21)37-26(34)35-19-12-10-17(11-13-19)24(31)36-23(28(29,30)25(32)33)16-6-3-2-4-7-16/h10-13,16,18,20-23H,2-9,14-15H2,1H3,(H,32,33)/p-1.
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate?
3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate has a molecular weight of 519.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate is sourced from PubChem (CID 156684592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).