[(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate

C14H22O5S — CID 11392478

IUPAC[(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate
SMILESCC(C)(C)S(=O)(=O)O[C@H]1C[C@@]23CC=CC[C@]2(C[C@@H]1O)O3
InChIInChI=1S/C14H22O5S/c1-12(2,3)20(16,17)18-11-9-14-7-5-4-6-13(14,19-14)8-10(11)15/h4-5,10-11,15H,6-9H2,1-3H3/t10-,11-,13+,14-/m0/s1
InChIKeyWNBJOGDPLPIVPY-VTPLQMEGSA-N
MW302.39 g/mol
LogP1.51
Rot. Bonds2

About [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate

[(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate (PubChem CID 11392478) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate.

Molecular Properties

Compound Name[(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate
PubChem CID11392478
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name[(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate
SMILESCC(C)(C)S(=O)(=O)O[C@H]1C[C@@]23CC=CC[C@]2(C[C@@H]1O)O3
InChIInChI=1S/C14H22O5S/c1-12(2,3)20(16,17)18-11-9-14-7-5-4-6-13(14,19-14)8-10(11)15/h4-5,10-11,15H,6-9H2,1-3H3/t10-,11-,13+,14-/m0/s1
InChIKeyWNBJOGDPLPIVPY-VTPLQMEGSA-N
XLogP1.51
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate?
The IUPAC name of [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate (CID 11392478) is [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate.
What is the SMILES notation for [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate?
The canonical SMILES for [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate is CC(C)(C)S(=O)(=O)O[C@H]1C[C@@]23CC=CC[C@]2(C[C@@H]1O)O3.
What is the InChIKey of [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate?
The InChIKey is WNBJOGDPLPIVPY-VTPLQMEGSA-N. The full InChI is InChI=1S/C14H22O5S/c1-12(2,3)20(16,17)18-11-9-14-7-5-4-6-13(14,19-14)8-10(11)15/h4-5,10-11,15H,6-9H2,1-3H3/t10-,11-,13+,14-/m0/s1.
What are the key properties of [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate?
[(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate has a molecular weight of 302.39 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,6R)-4-hydroxy-11-oxatricyclo[4.4.1.01,6]undec-8-en-3-yl] 2-methylpropane-2-sulfonate is sourced from PubChem (CID 11392478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).