2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid

C12H18O7S — CID 129061874

IUPAC2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C12H18O7S/c13-9(4-20(16,17)18)19-12-3-8-1-10(14,6-12)5-11(15,2-8)7-12/h8,14-15H,1-7H2,(H,16,17,18)
InChIKeyYDYWLBCTGKBTIT-UHFFFAOYSA-N
MW306.34 g/mol
LogP-0.38
Rot. Bonds3

About 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid

2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid (PubChem CID 129061874) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
PubChem CID129061874
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C12H18O7S/c13-9(4-20(16,17)18)19-12-3-8-1-10(14,6-12)5-11(15,2-8)7-12/h8,14-15H,1-7H2,(H,16,17,18)
InChIKeyYDYWLBCTGKBTIT-UHFFFAOYSA-N
XLogP-0.38
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
(3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium
CID 58325681
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate
CID 71189000
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
CID 123790866
5-ethoxyadamantane-1,3-diol
CID 71086173
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 161255801
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
2-[(5-acetyloxy-2-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 90246342
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid (CID 129061874) is 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid is O=C(CS(=O)(=O)O)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
The InChIKey is YDYWLBCTGKBTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7S/c13-9(4-20(16,17)18)19-12-3-8-1-10(14,6-12)5-11(15,2-8)7-12/h8,14-15H,1-7H2,(H,16,17,18).
What are the key properties of 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid?
2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid has a molecular weight of 306.34 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 129061874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).