2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid

C18H24F2O5 — CID 163510133

IUPAC2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid
SMILESCC(C)CC(OC(=O)C12CC3CC(C1)C(=O)[C@H](C3)C2)C(F)(F)C(=O)O
InChIInChI=1S/C18H24F2O5/c1-9(2)3-13(18(19,20)15(22)23)25-16(24)17-6-10-4-11(7-17)14(21)12(5-10)8-17/h9-13H,3-8H2,1-2H3,(H,22,23)/t10?,11-,12?,13?,17?/m1/s1
InChIKeyDBZVPCVOFVPGIY-BIVHZHHZSA-N
MW358.38 g/mol
LogP3.06
Rot. Bonds6

About 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid

2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid (PubChem CID 163510133) has the molecular formula C18H24F2O5 and a molecular weight of 358.38 g/mol. Its IUPAC name is 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid.

Molecular Properties

Compound Name2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid
PubChem CID163510133
Molecular FormulaC18H24F2O5
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid
SMILESCC(C)CC(OC(=O)C12CC3CC(C1)C(=O)[C@H](C3)C2)C(F)(F)C(=O)O
InChIInChI=1S/C18H24F2O5/c1-9(2)3-13(18(19,20)15(22)23)25-16(24)17-6-10-4-11(7-17)14(21)12(5-10)8-17/h9-13H,3-8H2,1-2H3,(H,22,23)/t10?,11-,12?,13?,17?/m1/s1
InChIKeyDBZVPCVOFVPGIY-BIVHZHHZSA-N
XLogP3.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1,1,1-trifluoro-6-methyl-4-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)heptan-2-yl] 4-oxoadamantane-1-carboxylate
CID 121355189
1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
CID 118861919
3-cyclohexyl-2,2-difluoro-3-(5-oxatricyclo[5.3.1.13,9]dodecane-1-carbonyloxy)propanoic acid
CID 167031708
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
[2,2-difluoro-4-(2-methylprop-2-enoyloxy)butyl] 4-oxoadamantane-1-carboxylate
CID 122501794
[1-(1,1-difluoroethoxy)-3-formyloxypropan-2-yl] 4-methylideneadamantane-1-carboxylate
CID 157416583
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
CID 164746524
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] adamantane-1-carboxylate
CID 7514502
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
2,2-difluoro-2-[2-(4-oxoadamantane-1-carbonyl)oxyacetyl]oxyethanesulfonic acid;triphenylsulfanium
CID 87180992
2,2-difluoro-4-methyl-3-(tricyclo[3.3.1.03,7]nonane-3-carbonyloxy)pentanoic acid
CID 167267232

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid?
The IUPAC name of 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid (CID 163510133) is 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid.
What is the SMILES notation for 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid?
The canonical SMILES for 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid is CC(C)CC(OC(=O)C12CC3CC(C1)C(=O)[C@H](C3)C2)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid?
The InChIKey is DBZVPCVOFVPGIY-BIVHZHHZSA-N. The full InChI is InChI=1S/C18H24F2O5/c1-9(2)3-13(18(19,20)15(22)23)25-16(24)17-6-10-4-11(7-17)14(21)12(5-10)8-17/h9-13H,3-8H2,1-2H3,(H,22,23)/t10?,11-,12?,13?,17?/m1/s1.
What are the key properties of 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid?
2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid has a molecular weight of 358.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-methyl-3-[(3R)-4-oxoadamantane-1-carbonyl]oxyhexanoic acid is sourced from PubChem (CID 163510133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).