3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate

C19H25F2O6- — CID 164747312

IUPAC3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(=O)OC12CC3CC(C1)CC(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])(C3)C2
InChIInChI=1S/C19H26F2O6/c1-10(2)14(19(20,21)15(23)24)26-16(25)17-5-12-4-13(6-17)8-18(7-12,9-17)27-11(3)22/h10,12-14H,4-9H2,1-3H3,(H,23,24)/p-1
InChIKeyZCALLNLWJMPKDT-UHFFFAOYSA-M
MW387.40 g/mol
LogP1.84
Rot. Bonds6

About 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate

3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 164747312) has the molecular formula C19H25F2O6- and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
PubChem CID164747312
Molecular FormulaC19H25F2O6-
Molecular Weight387.40 g/mol
Exact Mass387.16
IUPAC Name3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(=O)OC12CC3CC(C1)CC(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])(C3)C2
InChIInChI=1S/C19H26F2O6/c1-10(2)14(19(20,21)15(23)24)26-16(25)17-5-12-4-13(6-17)8-18(7-12,9-17)27-11(3)22/h10,12-14H,4-9H2,1-3H3,(H,23,24)/p-1
InChIKeyZCALLNLWJMPKDT-UHFFFAOYSA-M
XLogP1.84
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
CID 146607098
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid
CID 134285372
4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
CID 22090270
[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate
CID 163871504

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate (CID 164747312) is 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate is CC(=O)OC12CC3CC(C1)CC(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])(C3)C2.
What is the InChIKey of 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is ZCALLNLWJMPKDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26F2O6/c1-10(2)14(19(20,21)15(23)24)26-16(25)17-5-12-4-13(6-17)8-18(7-12,9-17)27-11(3)22/h10,12-14H,4-9H2,1-3H3,(H,23,24)/p-1.
What are the key properties of 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate?
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 387.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 164747312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).