2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate

C26H31F2O8- — CID 164746472

IUPAC2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate
SMILESCC(C)C(OC(=O)C12CC3CC(CC(OC(=O)C4C5CC6OC(=O)C4C6C5)(C3)C1)C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C26H32F2O8/c1-11(2)19(26(27,28)22(31)32)35-23(33)24-6-12-3-13(7-24)9-25(8-12,10-24)36-21(30)17-14-4-15-16(5-14)34-20(29)18(15)17/h11-19H,3-10H2,1-2H3,(H,31,32)/p-1
InChIKeySQOMIIGLNAWEOD-UHFFFAOYSA-M
MW509.52 g/mol
LogP2.02
Rot. Bonds7

About 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate

2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate (PubChem CID 164746472) has the molecular formula C26H31F2O8- and a molecular weight of 509.52 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate
PubChem CID164746472
Molecular FormulaC26H31F2O8-
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Name2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate
SMILESCC(C)C(OC(=O)C12CC3CC(CC(OC(=O)C4C5CC6OC(=O)C4C6C5)(C3)C1)C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C26H32F2O8/c1-11(2)19(26(27,28)22(31)32)35-23(33)24-6-12-3-13(7-24)9-25(8-12,10-24)36-21(30)17-14-4-15-16(5-14)34-20(29)18(15)17/h11-19H,3-10H2,1-2H3,(H,31,32)/p-1
InChIKeySQOMIIGLNAWEOD-UHFFFAOYSA-M
XLogP2.02
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate (CID 164746472) is 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate is CC(C)C(OC(=O)C12CC3CC(CC(OC(=O)C4C5CC6OC(=O)C4C6C5)(C3)C1)C2)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate?
The InChIKey is SQOMIIGLNAWEOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32F2O8/c1-11(2)19(26(27,28)22(31)32)35-23(33)24-6-12-3-13(7-24)9-25(8-12,10-24)36-21(30)17-14-4-15-16(5-14)34-20(29)18(15)17/h11-19H,3-10H2,1-2H3,(H,31,32)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate?
2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate has a molecular weight of 509.52 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-[3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyadamantane-1-carbonyl]oxypentanoate is sourced from PubChem (CID 164746472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).