[(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid

C12H18O5S — CID 18654644

IUPAC[(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@H]1OC(=O)C[C@@H]21
InChIInChI=1S/C12H18O5S/c1-11(2)8-3-4-12(11,6-18(14,15)16)10-7(8)5-9(13)17-10/h7-8,10H,3-6H2,1-2H3,(H,14,15,16)/t7-,8-,10-,12-/m0/s1
InChIKeyAMWMRHVBKIWERZ-ZQCZZBHPSA-N
MW274.34 g/mol
LogP1.24
Rot. Bonds2

About [(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid

[(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid (PubChem CID 18654644) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid
PubChem CID18654644
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name[(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@H]1OC(=O)C[C@@H]21
InChIInChI=1S/C12H18O5S/c1-11(2)8-3-4-12(11,6-18(14,15)16)10-7(8)5-9(13)17-10/h7-8,10H,3-6H2,1-2H3,(H,14,15,16)/t7-,8-,10-,12-/m0/s1
InChIKeyAMWMRHVBKIWERZ-ZQCZZBHPSA-N
XLogP1.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.24
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,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid?
The IUPAC name of [(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid (CID 18654644) is [(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid.
What is the SMILES notation for [(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid?
The canonical SMILES for [(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@H]1OC(=O)C[C@@H]21.
What is the InChIKey of [(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid?
The InChIKey is AMWMRHVBKIWERZ-ZQCZZBHPSA-N. The full InChI is InChI=1S/C12H18O5S/c1-11(2)8-3-4-12(11,6-18(14,15)16)10-7(8)5-9(13)17-10/h7-8,10H,3-6H2,1-2H3,(H,14,15,16)/t7-,8-,10-,12-/m0/s1.
What are the key properties of [(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid?
[(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid has a molecular weight of 274.34 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7S)-10,10-dimethyl-4-oxo-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonic acid is sourced from PubChem (CID 18654644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).