2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate

C23H34F2O6 — CID 58264703

IUPAC2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(O)(CC(OCC(=O)OC4(C)CCCCC4)(C3)C1)C2
InChIInChI=1S/C23H34F2O6/c1-19(6-4-3-5-7-19)31-17(26)11-30-23-10-16-8-21(13-23,12-22(28,9-16)14-23)18(27)29-15-20(2,24)25/h16,28H,3-15H2,1-2H3
InChIKeySMUNYUQHGZUEEO-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.92
Rot. Bonds7

About 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate

2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate (PubChem CID 58264703) has the molecular formula C23H34F2O6 and a molecular weight of 444.52 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
PubChem CID58264703
Molecular FormulaC23H34F2O6
Molecular Weight444.52 g/mol
Exact Mass444.23
IUPAC Name2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(O)(CC(OCC(=O)OC4(C)CCCCC4)(C3)C1)C2
InChIInChI=1S/C23H34F2O6/c1-19(6-4-3-5-7-19)31-17(26)11-30-23-10-16-8-21(13-23,12-22(28,9-16)14-23)18(27)29-15-20(2,24)25/h16,28H,3-15H2,1-2H3
InChIKeySMUNYUQHGZUEEO-UHFFFAOYSA-N
XLogP3.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
2,2-difluoropropyl 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264790
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 58264717
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
1,1-difluoro-2-[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88946649
[3,5-dihydroxy-7-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5,7-dihydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 158296279
2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid
CID 176847813
2,2-difluoropropyl 3-butoxyadamantane-1-carboxylate;2,2-difluoropropyl 3-ethoxyadamantane-1-carboxylate
CID 123259647
butyl 3-hydroxy-5-prop-2-enoyloxyadamantane-1-carboxylate
CID 22986505
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate?
The IUPAC name of 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate (CID 58264703) is 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate is CC(F)(F)COC(=O)C12CC3CC(O)(CC(OCC(=O)OC4(C)CCCCC4)(C3)C1)C2.
What is the InChIKey of 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate?
The InChIKey is SMUNYUQHGZUEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2O6/c1-19(6-4-3-5-7-19)31-17(26)11-30-23-10-16-8-21(13-23,12-22(28,9-16)14-23)18(27)29-15-20(2,24)25/h16,28H,3-15H2,1-2H3.
What are the key properties of 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate?
2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate has a molecular weight of 444.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate is sourced from PubChem (CID 58264703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).