[(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid

C11H18O5S — CID 153315572

IUPAC[(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid
SMILESCOC(=O)C(C)C1[C@H]2CC(CS(=O)(=O)O)C[C@@H]12
InChIInChI=1S/C11H18O5S/c1-6(11(12)16-2)10-8-3-7(4-9(8)10)5-17(13,14)15/h6-10H,3-5H2,1-2H3,(H,13,14,15)/t6?,7?,8-,9+,10?
InChIKeyPJMLCSPBNWUOBO-FTKOINSTSA-N
MW262.33 g/mol
LogP0.96
Rot. Bonds4

About [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid

[(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid (PubChem CID 153315572) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid.

Molecular Properties

Compound Name[(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid
PubChem CID153315572
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name[(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid
SMILESCOC(=O)C(C)C1[C@H]2CC(CS(=O)(=O)O)C[C@@H]12
InChIInChI=1S/C11H18O5S/c1-6(11(12)16-2)10-8-3-7(4-9(8)10)5-17(13,14)15/h6-10H,3-5H2,1-2H3,(H,13,14,15)/t6?,7?,8-,9+,10?
InChIKeyPJMLCSPBNWUOBO-FTKOINSTSA-N
XLogP0.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid?
The IUPAC name of [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid (CID 153315572) is [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid.
What is the SMILES notation for [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid?
The canonical SMILES for [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid is COC(=O)C(C)C1[C@H]2CC(CS(=O)(=O)O)C[C@@H]12.
What is the InChIKey of [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid?
The InChIKey is PJMLCSPBNWUOBO-FTKOINSTSA-N. The full InChI is InChI=1S/C11H18O5S/c1-6(11(12)16-2)10-8-3-7(4-9(8)10)5-17(13,14)15/h6-10H,3-5H2,1-2H3,(H,13,14,15)/t6?,7?,8-,9+,10?.
What are the key properties of [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid?
[(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid has a molecular weight of 262.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6-(1-methoxy-1-oxopropan-2-yl)-3-bicyclo[3.1.0]hexanyl]methanesulfonic acid is sourced from PubChem (CID 153315572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).