2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid

C14H20O7S — CID 90246342

IUPAC2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid
SMILESCC(=O)OC12CC3CC(C1)C(OC(=O)CS(=O)(=O)O)C(C3)C2
InChIInChI=1S/C14H20O7S/c1-8(15)21-14-4-9-2-10(5-14)13(11(3-9)6-14)20-12(16)7-22(17,18)19/h9-11,13H,2-7H2,1H3,(H,17,18,19)
InChIKeyREKCZVZTNIRROG-UHFFFAOYSA-N
MW332.37 g/mol
LogP0.93
Rot. Bonds4

About 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid

2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid (PubChem CID 90246342) has the molecular formula C14H20O7S and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid
PubChem CID90246342
Molecular FormulaC14H20O7S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid
SMILESCC(=O)OC12CC3CC(C1)C(OC(=O)CS(=O)(=O)O)C(C3)C2
InChIInChI=1S/C14H20O7S/c1-8(15)21-14-4-9-2-10(5-14)13(11(3-9)6-14)20-12(16)7-22(17,18)19/h9-11,13H,2-7H2,1H3,(H,17,18,19)
InChIKeyREKCZVZTNIRROG-UHFFFAOYSA-N
XLogP0.93
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S)-4-amino-1-adamantyl] acetate
CID 124670212
sodium;1-adamantyl acetate;hydride
CID 174617949
3-[(5-acetyloxy-2-adamantyl)oxycarbonyl]-4-(ethylamino)benzenesulfonic acid
CID 90248456
methyl 2-[(4-acetyloxy-1-adamantyl)oxy]acetate
CID 67124993
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
(4-methoxy-1-adamantyl) carbamate
CID 69154612
2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 129061874
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
2-[2-(1-adamantyl)ethoxy]-2-oxoethanesulfonic acid
CID 130402948
1,1,3,3,3-pentafluoro-2-(5-propanoyloxyadamantane-2-carbonyl)oxypropane-1-sulfonic acid
CID 129105639
[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
CID 118920752
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid (CID 90246342) is 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid is CC(=O)OC12CC3CC(C1)C(OC(=O)CS(=O)(=O)O)C(C3)C2.
What is the InChIKey of 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid?
The InChIKey is REKCZVZTNIRROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7S/c1-8(15)21-14-4-9-2-10(5-14)13(11(3-9)6-14)20-12(16)7-22(17,18)19/h9-11,13H,2-7H2,1H3,(H,17,18,19).
What are the key properties of 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid?
2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid has a molecular weight of 332.37 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 90246342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).