[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide

C19H28NO9S2- — CID 58491372

IUPAC[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide
SMILESC=C(C)C(=O)OC(C)OC12CC3CC(CC(OC(=O)CS(=O)(=O)[N-]S(C)(=O)=O)(C3)C1)C2
InChIInChI=1S/C19H28NO9S2/c1-12(2)17(22)27-13(3)28-18-6-14-5-15(7-18)9-19(8-14,11-18)29-16(21)10-31(25,26)20-30(4,23)24/h13-15H,1,5-11H2,2-4H3/q-1
InChIKeyQYBIZKHFRKRNID-UHFFFAOYSA-N
MW478.57 g/mol
LogP1.77
Rot. Bonds9

About [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide

[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide (PubChem CID 58491372) has the molecular formula C19H28NO9S2- and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide.

Molecular Properties

Compound Name[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide
PubChem CID58491372
Molecular FormulaC19H28NO9S2-
Molecular Weight478.57 g/mol
Exact Mass478.12
IUPAC Name[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide
SMILESC=C(C)C(=O)OC(C)OC12CC3CC(CC(OC(=O)CS(=O)(=O)[N-]S(C)(=O)=O)(C3)C1)C2
InChIInChI=1S/C19H28NO9S2/c1-12(2)17(22)27-13(3)28-18-6-14-5-15(7-18)9-19(8-14,11-18)29-16(21)10-31(25,26)20-30(4,23)24/h13-15H,1,5-11H2,2-4H3/q-1
InChIKeyQYBIZKHFRKRNID-UHFFFAOYSA-N
XLogP1.77
TPSA144.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(2-methylprop-2-enoyloxy)butanoyloxy]-1-adamantyl] 3-(2-methylprop-2-enoyloxy)butanoate
CID 18757378
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698
[(5S,7R)-3-[2-(1-cyclohexyloxyethoxy)-2-oxoethyl]-1-adamantyl] 2-methylprop-2-enoate
CID 102589198
[3-[1-(cyclohexyloxymethoxy)-1-oxopropan-2-yl]oxy-1-adamantyl] 2-methylprop-2-enoate;methane
CID 158331026
1-(1-adamantyloxy)ethyl 2-(acetyloxymethyl)prop-2-enoate
CID 58757973
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide?
The IUPAC name of [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide (CID 58491372) is [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide.
What is the SMILES notation for [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide?
The canonical SMILES for [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide is C=C(C)C(=O)OC(C)OC12CC3CC(CC(OC(=O)CS(=O)(=O)[N-]S(C)(=O)=O)(C3)C1)C2.
What is the InChIKey of [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide?
The InChIKey is QYBIZKHFRKRNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO9S2/c1-12(2)17(22)27-13(3)28-18-6-14-5-15(7-18)9-19(8-14,11-18)29-16(21)10-31(25,26)20-30(4,23)24/h13-15H,1,5-11H2,2-4H3/q-1.
What are the key properties of [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide?
[2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide has a molecular weight of 478.57 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[1-(2-methylprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]-2-oxoethyl]sulfonyl-methylsulfonylazanide is sourced from PubChem (CID 58491372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).