[2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate

C17H24O3S — CID 95788315

IUPAC[2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CCCS1
InChIInChI=1S/C17H24O3S/c18-15(10-20-16(19)14-2-1-3-21-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,1-10H2/t11?,12?,13?,14-,17?/m1/s1
InChIKeyGIGXYTDCDUEQCJ-DLUQRMLASA-N
MW308.44 g/mol
LogP3.21
Rot. Bonds4

About [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate

[2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate (PubChem CID 95788315) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate
PubChem CID95788315
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CCCS1
InChIInChI=1S/C17H24O3S/c18-15(10-20-16(19)14-2-1-3-21-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,1-10H2/t11?,12?,13?,14-,17?/m1/s1
InChIKeyGIGXYTDCDUEQCJ-DLUQRMLASA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23885317
[2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 4876815
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
N-(2-amino-2-oxoethoxy)thiolane-2-carboxamide
CID 112551031
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
1-(1-adamantyl)-2-fluoroethanone
CID 4015721
1-(1-adamantyl)-2-chloroethanone
CID 12824145
[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate
CID 7463591
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
[2-(1-adamantyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853657
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
2-cyclobutyl-1-(thiolan-2-yl)ethanone
CID 80621574

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate (CID 95788315) is [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1CCCS1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate?
The InChIKey is GIGXYTDCDUEQCJ-DLUQRMLASA-N. The full InChI is InChI=1S/C17H24O3S/c18-15(10-20-16(19)14-2-1-3-21-14)17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,1-10H2/t11?,12?,13?,14-,17?/m1/s1.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate?
[2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate has a molecular weight of 308.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] (2R)-thiolane-2-carboxylate is sourced from PubChem (CID 95788315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).