3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate

C24H25F2I2O6- — CID 164746863

IUPAC3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)C12CC3CC(C1)C1(OCc4cc(I)cc(I)c4O1)C(C3)C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C24H26F2I2O6/c1-11(2)19(23(25,26)20(29)30)33-21(31)22-7-12-3-14(8-22)24(15(4-12)9-22)32-10-13-5-16(27)6-17(28)18(13)34-24/h5-6,11-12,14-15,19H,3-4,7-10H2,1-2H3,(H,29,30)/p-1
InChIKeySXJWHRNPRKJIDD-UHFFFAOYSA-M
MW701.26 g/mol
LogP4.28
Rot. Bonds5

About 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate

3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 164746863) has the molecular formula C24H25F2I2O6- and a molecular weight of 701.26 g/mol. Its IUPAC name is 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
PubChem CID164746863
Molecular FormulaC24H25F2I2O6-
Molecular Weight701.26 g/mol
Exact Mass700.97
IUPAC Name3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)C12CC3CC(C1)C1(OCc4cc(I)cc(I)c4O1)C(C3)C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C24H26F2I2O6/c1-11(2)19(23(25,26)20(29)30)33-21(31)22-7-12-3-14(8-22)24(15(4-12)9-22)32-10-13-5-16(27)6-17(28)18(13)34-24/h5-6,11-12,14-15,19H,3-4,7-10H2,1-2H3,(H,29,30)/p-1
InChIKeySXJWHRNPRKJIDD-UHFFFAOYSA-M
XLogP4.28
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6,8-diiodo-4-oxospiro[1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 172504858
1,1,2-trifluoro-4-(8-iodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonate
CID 172504918
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
3-(3,5-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 170533688
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113
2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid
CID 167267232
1,1-difluoro-2-(spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyloxy)propane-1-sulfonic acid
CID 165006447
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 75365645
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate (CID 164746863) is 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate is CC(C)C(OC(=O)C12CC3CC(C1)C1(OCc4cc(I)cc(I)c4O1)C(C3)C2)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is SXJWHRNPRKJIDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26F2I2O6/c1-11(2)19(23(25,26)20(29)30)33-21(31)22-7-12-3-14(8-22)24(15(4-12)9-22)32-10-13-5-16(27)6-17(28)18(13)34-24/h5-6,11-12,14-15,19H,3-4,7-10H2,1-2H3,(H,29,30)/p-1.
What are the key properties of 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate?
3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 701.26 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 164746863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).