(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate

C15H23NO5S — CID 54226631

IUPAC(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)On1c(O)c2c(c1O)C1CC2C(C)C1C
InChIInChI=1S/C15H23NO5S/c1-4-5-6-22(19,20)21-16-14(17)12-10-7-11(9(3)8(10)2)13(12)15(16)18/h8-11,17-18H,4-7H2,1-3H3
InChIKeyQGHQCYDUCZJOHU-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.31
Rot. Bonds5

About (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate

(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate (PubChem CID 54226631) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate.

Molecular Properties

Compound Name(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate
PubChem CID54226631
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate
SMILESCCCCS(=O)(=O)On1c(O)c2c(c1O)C1CC2C(C)C1C
InChIInChI=1S/C15H23NO5S/c1-4-5-6-22(19,20)21-16-14(17)12-10-7-11(9(3)8(10)2)13(12)15(16)18/h8-11,17-18H,4-7H2,1-3H3
InChIKeyQGHQCYDUCZJOHU-UHFFFAOYSA-N
XLogP2.31
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate?
The IUPAC name of (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate (CID 54226631) is (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate.
What is the SMILES notation for (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate?
The canonical SMILES for (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate is CCCCS(=O)(=O)On1c(O)c2c(c1O)C1CC2C(C)C1C.
What is the InChIKey of (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate?
The InChIKey is QGHQCYDUCZJOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-4-5-6-22(19,20)21-16-14(17)12-10-7-11(9(3)8(10)2)13(12)15(16)18/h8-11,17-18H,4-7H2,1-3H3.
What are the key properties of (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate?
(3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate has a molecular weight of 329.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-8,9-dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl) butane-1-sulfonate is sourced from PubChem (CID 54226631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).