[(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate

C6H10O5S — CID 129012250

IUPAC[(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1CC=CC[C@H]1O
InChIInChI=1S/C6H10O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-2,5-7H,3-4H2,(H,8,9,10)/t5-,6-/m1/s1
InChIKeyWTIVAEIZODUDOZ-PHDIDXHHSA-N
MW194.21 g/mol
LogP-0.11
Rot. Bonds2

About [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate

[(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate (PubChem CID 129012250) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate
PubChem CID129012250
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name[(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1CC=CC[C@H]1O
InChIInChI=1S/C6H10O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-2,5-7H,3-4H2,(H,8,9,10)/t5-,6-/m1/s1
InChIKeyWTIVAEIZODUDOZ-PHDIDXHHSA-N
XLogP-0.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate?
The IUPAC name of [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate (CID 129012250) is [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate.
What is the SMILES notation for [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate?
The canonical SMILES for [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate is O=S(=O)(O)O[C@@H]1CC=CC[C@H]1O.
What is the InChIKey of [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate?
The InChIKey is WTIVAEIZODUDOZ-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H10O5S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-2,5-7H,3-4H2,(H,8,9,10)/t5-,6-/m1/s1.
What are the key properties of [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate?
[(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate has a molecular weight of 194.21 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-6-hydroxycyclohex-3-en-1-yl] hydrogen sulfate is sourced from PubChem (CID 129012250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).