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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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).