(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate

C16H21NO7S — CID 54390901

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCS(=O)OOn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C16H21NO7S/c1-4-16(2,3)15(20)22-8-25(21)24-23-17-13(18)11-9-5-6-10(7-9)12(11)14(17)19/h5-6,9-10,18-19H,4,7-8H2,1-3H3
InChIKeyVGODWKBSBXYQRU-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.00
Rot. Bonds7

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate (PubChem CID 54390901) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate
PubChem CID54390901
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCS(=O)OOn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C16H21NO7S/c1-4-16(2,3)15(20)22-8-25(21)24-23-17-13(18)11-9-5-6-10(7-9)12(11)14(17)19/h5-6,9-10,18-19H,4,7-8H2,1-3H3
InChIKeyVGODWKBSBXYQRU-UHFFFAOYSA-N
XLogP2.00
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(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
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
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) 2,2,2-trifluoroacetate
CID 91544062
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy trifluoromethanesulfinate
CID 91574482
Cyclohexylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
CID 91577676
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1,1,2,3,3-hexafluoro-3-[(2-methylpropan-2-yl)oxy]propane-2-sulfonate
CID 91610113
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 1,1-difluoropropane-1-sulfonate
CID 123265381
[6-[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-5,5,6,6-tetrafluorohexyl] acetate
CID 123402093

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)peroxysulfinylmethyl 2,2-dimethylbutanoate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate (CID 54390901) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCS(=O)OOn1c(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)peroxysulfinylmethyl 2,2-dimethylbutanoate?
The InChIKey is VGODWKBSBXYQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-4-16(2,3)15(20)22-8-25(21)24-23-17-13(18)11-9-5-6-10(7-9)12(11)14(17)19/h5-6,9-10,18-19H,4,7-8H2,1-3H3.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)peroxysulfinylmethyl 2,2-dimethylbutanoate has a molecular weight of 371.41 g/mol, XLogP of 2.00, 7 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)peroxysulfinylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 54390901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).