2-O-(1-adamantyl) 1-O-cyclohexyl oxalate

C18H26O4 — CID 57291435

IUPAC2-O-(1-adamantyl) 1-O-cyclohexyl oxalate
SMILESO=C(OC1CCCCC1)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26O4/c19-16(21-15-4-2-1-3-5-15)17(20)22-18-9-12-6-13(10-18)8-14(7-12)11-18/h12-15H,1-11H2
InChIKeyKTIMEJZKPSZKJK-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.37
Rot. Bonds2

About 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate

2-O-(1-adamantyl) 1-O-cyclohexyl oxalate (PubChem CID 57291435) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate.

Molecular Properties

Compound Name2-O-(1-adamantyl) 1-O-cyclohexyl oxalate
PubChem CID57291435
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-O-(1-adamantyl) 1-O-cyclohexyl oxalate
SMILESO=C(OC1CCCCC1)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26O4/c19-16(21-15-4-2-1-3-5-15)17(20)22-18-9-12-6-13(10-18)8-14(7-12)11-18/h12-15H,1-11H2
InChIKeyKTIMEJZKPSZKJK-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
1-adamantyl N-[2-(1-adamantyloxycarbonylamino)cyclohexyl]carbamate
CID 171722179
cyclohexyl (E)-2-methyl-3-[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-adamantyl]prop-2-enoate
CID 167052818
2-O-carbamoyl 1-O-cyclohexyl oxalate
CID 174410162
dicyclononyl carbonate
CID 139618210
1-adamantyl 2-methylprop-2-enoate;oxan-2-yl 2-hydroxyprop-2-enoate
CID 67611602
cyclohexyl carbonochloridate;methane
CID 157322505
cyclooctyl cyclooctanecarboxylate
CID 57160377
[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate
CID 23066782
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl amino carbonate
CID 69008372

Frequently Asked Questions

What is the IUPAC name of 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate?
The IUPAC name of 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate (CID 57291435) is 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate.
What is the SMILES notation for 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate?
The canonical SMILES for 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate is O=C(OC1CCCCC1)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate?
The InChIKey is KTIMEJZKPSZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c19-16(21-15-4-2-1-3-5-15)17(20)22-18-9-12-6-13(10-18)8-14(7-12)11-18/h12-15H,1-11H2.
What are the key properties of 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate?
2-O-(1-adamantyl) 1-O-cyclohexyl oxalate has a molecular weight of 306.40 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-adamantyl) 1-O-cyclohexyl oxalate is sourced from PubChem (CID 57291435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).