(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate

C14H15NO7S — CID 54252359

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCS(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C14H15NO7S/c1-7(2)14(18)21-6-23(19,20)22-15-12(16)10-8-3-4-9(5-8)11(10)13(15)17/h3-4,8-9,16-17H,1,5-6H2,2H3
InChIKeyQXQOCPSOKXRHMJ-UHFFFAOYSA-N
MW341.34 g/mol
LogP0.88
Rot. Bonds5

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate (PubChem CID 54252359) has the molecular formula C14H15NO7S and a molecular weight of 341.34 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate
PubChem CID54252359
Molecular FormulaC14H15NO7S
Molecular Weight341.34 g/mol
Exact Mass341.06
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCS(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C14H15NO7S/c1-7(2)14(18)21-6-23(19,20)22-15-12(16)10-8-3-4-9(5-8)11(10)13(15)17/h3-4,8-9,16-17H,1,5-6H2,2H3
InChIKeyQXQOCPSOKXRHMJ-UHFFFAOYSA-N
XLogP0.88
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53869288
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) trifluoromethanesulfonate
CID 53639739
(1,3-dihydroxy-4-prop-1-enyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl) trifluoromethanesulfonate
CID 53790706
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 54019548
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluorobut-3-ene-1-sulfonate
CID 90762748
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90878464
Octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
CID 90985724
8-[2-[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate
CID 90992976
4-(Trifluoromethylsulfanyloxy)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91008147
6-[2-[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate
CID 91025228
8-Hydroxyoctyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
CID 91062500
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 91365948

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate (CID 54252359) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCS(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate?
The InChIKey is QXQOCPSOKXRHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7S/c1-7(2)14(18)21-6-23(19,20)22-15-12(16)10-8-3-4-9(5-8)11(10)13(15)17/h3-4,8-9,16-17H,1,5-6H2,2H3.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate has a molecular weight of 341.34 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54252359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).