(3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate

C14H18N2O10S2 — CID 91017853

IUPAC(3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate
SMILESCC(C)S(=O)(=O)On1c(O)c2c(c1O)-c1c-2c(O)n(OS(=O)(=O)C(C)C)c1O
InChIInChI=1S/C14H18N2O10S2/c1-5(2)27(21,22)25-15-11(17)7-8(12(15)18)10-9(7)13(19)16(14(10)20)26-28(23,24)6(3)4/h5-6,17-20H,1-4H3
InChIKeySRCNTURJBZTTLF-UHFFFAOYSA-N
MW438.44 g/mol
LogP0.09
Rot. Bonds6

About (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate

(3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate (PubChem CID 91017853) has the molecular formula C14H18N2O10S2 and a molecular weight of 438.44 g/mol. Its IUPAC name is (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate.

Molecular Properties

Compound Name(3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate
PubChem CID91017853
Molecular FormulaC14H18N2O10S2
Molecular Weight438.44 g/mol
Exact Mass438.04
IUPAC Name(3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate
SMILESCC(C)S(=O)(=O)On1c(O)c2c(c1O)-c1c-2c(O)n(OS(=O)(=O)C(C)C)c1O
InChIInChI=1S/C14H18N2O10S2/c1-5(2)27(21,22)25-15-11(17)7-8(12(15)18)10-9(7)13(19)16(14(10)20)26-28(23,24)6(3)4/h5-6,17-20H,1-4H3
InChIKeySRCNTURJBZTTLF-UHFFFAOYSA-N
XLogP0.09
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate?
The IUPAC name of (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate (CID 91017853) is (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate.
What is the SMILES notation for (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate?
The canonical SMILES for (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate is CC(C)S(=O)(=O)On1c(O)c2c(c1O)-c1c-2c(O)n(OS(=O)(=O)C(C)C)c1O.
What is the InChIKey of (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate?
The InChIKey is SRCNTURJBZTTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O10S2/c1-5(2)27(21,22)25-15-11(17)7-8(12(15)18)10-9(7)13(19)16(14(10)20)26-28(23,24)6(3)4/h5-6,17-20H,1-4H3.
What are the key properties of (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate?
(3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate has a molecular weight of 438.44 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,8,10-tetrahydroxy-9-propan-2-ylsulfonyloxy-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl) propane-2-sulfonate is sourced from PubChem (CID 91017853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).