2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate

C27H31F2O7- — CID 156684970

IUPAC2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(=O)OC2(C)CC3CC2C2C4CCC(C4)C32)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C27H32F2O7/c1-13(2)22(27(28,29)24(31)32)35-23(30)14-6-8-18(9-7-14)34-25(33)36-26(3)12-17-11-19(26)21-16-5-4-15(10-16)20(17)21/h6-9,13,15-17,19-22H,4-5,10-12H2,1-3H3,(H,31,32)/p-1
InChIKeyORAQTSSGHUQXID-UHFFFAOYSA-M
MW505.53 g/mol
LogP4.23
Rot. Bonds7

About 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate

2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate (PubChem CID 156684970) has the molecular formula C27H31F2O7- and a molecular weight of 505.53 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate
PubChem CID156684970
Molecular FormulaC27H31F2O7-
Molecular Weight505.53 g/mol
Exact Mass505.20
IUPAC Name2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(=O)OC2(C)CC3CC2C2C4CCC(C4)C32)cc1)C(F)(F)C(=O)[O-]
InChIInChI=1S/C27H32F2O7/c1-13(2)22(27(28,29)24(31)32)35-23(30)14-6-8-18(9-7-14)34-25(33)36-26(3)12-17-11-19(26)21-16-5-4-15(10-16)20(17)21/h6-9,13,15-17,19-22H,4-5,10-12H2,1-3H3,(H,31,32)/p-1
InChIKeyORAQTSSGHUQXID-UHFFFAOYSA-M
XLogP4.23
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate (CID 156684970) is 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate is CC(C)C(OC(=O)c1ccc(OC(=O)OC2(C)CC3CC2C2C4CCC(C4)C32)cc1)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate?
The InChIKey is ORAQTSSGHUQXID-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32F2O7/c1-13(2)22(27(28,29)24(31)32)35-23(30)14-6-8-18(9-7-14)34-25(33)36-26(3)12-17-11-19(26)21-16-5-4-15(10-16)20(17)21/h6-9,13,15-17,19-22H,4-5,10-12H2,1-3H3,(H,31,32)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate?
2,2-difluoro-4-methyl-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate has a molecular weight of 505.53 g/mol, XLogP of 4.23, 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-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypentanoate is sourced from PubChem (CID 156684970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).