1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate

C22H32O5 — CID 22090253

IUPAC1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate
SMILESCC(C(=O)OC1CCCC(=O)C1)C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32O5/c1-13(20(24)26-19-5-3-4-18(23)9-19)14(2)21(25)27-22-10-15-6-16(11-22)8-17(7-15)12-22/h13-17,19H,3-12H2,1-2H3
InChIKeyRFYNYXIKRCLESQ-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.83
Rot. Bonds5

About 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate

1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate (PubChem CID 22090253) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate
PubChem CID22090253
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate
SMILESCC(C(=O)OC1CCCC(=O)C1)C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H32O5/c1-13(20(24)26-19-5-3-4-18(23)9-19)14(2)21(25)27-22-10-15-6-16(11-22)8-17(7-15)12-22/h13-17,19H,3-12H2,1-2H3
InChIKeyRFYNYXIKRCLESQ-UHFFFAOYSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate
CID 22090294
(3-oxocyclopentyl) 2-methylpropanoate
CID 118886289
1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
CID 54181977
(3-oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 54512133
1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 72607341
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
2-O-(1-adamantyl) 1-O-cyclohexyl oxalate
CID 57291435
2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
CID 20591741
1-adamantyl 2,2-difluoroacetate
CID 58225853
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl amino carbonate
CID 69008372

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate?
The IUPAC name of 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate (CID 22090253) is 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate.
What is the SMILES notation for 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate?
The canonical SMILES for 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate is CC(C(=O)OC1CCCC(=O)C1)C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate?
The InChIKey is RFYNYXIKRCLESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-13(20(24)26-19-5-3-4-18(23)9-19)14(2)21(25)27-22-10-15-6-16(11-22)8-17(7-15)12-22/h13-17,19H,3-12H2,1-2H3.
What are the key properties of 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate?
1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate has a molecular weight of 376.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate is sourced from PubChem (CID 22090253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).