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

C25H29F2O7- — CID 156684932

IUPAC2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(=O)OC2(C)CC3CC2C2CCCC32)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C25H30F2O7/c1-13(2)20(25(26,27)22(29)30)33-21(28)14-7-9-16(10-8-14)32-23(31)34-24(3)12-15-11-19(24)18-6-4-5-17(15)18/h7-10,13,15,17-20H,4-6,11-12H2,1-3H3,(H,29,30)/p-1
InChIKeyGFOUNSCPCZJROX-UHFFFAOYSA-M
MW479.50 g/mol
LogP3.98
Rot. Bonds7

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

2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate (PubChem CID 156684932) has the molecular formula C25H29F2O7- and a molecular weight of 479.50 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate
PubChem CID156684932
Molecular FormulaC25H29F2O7-
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(=O)OC2(C)CC3CC2C2CCCC32)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C25H30F2O7/c1-13(2)20(25(26,27)22(29)30)33-21(28)14-7-9-16(10-8-14)32-23(31)34-24(3)12-15-11-19(24)18-6-4-5-17(15)18/h7-10,13,15,17-20H,4-6,11-12H2,1-3H3,(H,29,30)/p-1
InChIKeyGFOUNSCPCZJROX-UHFFFAOYSA-M
XLogP3.98
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate (CID 156684932) is 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate is CC(C)C(OC(=O)c1ccc(OC(=O)OC2(C)CC3CC2C2CCCC32)cc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate?
The InChIKey is GFOUNSCPCZJROX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30F2O7/c1-13(2)20(25(26,27)22(29)30)33-21(28)14-7-9-16(10-8-14)32-23(31)34-24(3)12-15-11-19(24)18-6-4-5-17(15)18/h7-10,13,15,17-20H,4-6,11-12H2,1-3H3,(H,29,30)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate?
2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate has a molecular weight of 479.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoate is sourced from PubChem (CID 156684932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).