[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate

C7H10O5S — CID 15108970

IUPAC[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C7H10O5S/c1-13(8,9)12-6-3-2-5-4-10-7(6)11-5/h2-3,5-7H,4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyNNQORXBSTQVJQP-LYFYHCNISA-N
MW206.22 g/mol
LogP-0.36
Rot. Bonds2

About [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate

[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate (PubChem CID 15108970) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate
PubChem CID15108970
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C7H10O5S/c1-13(8,9)12-6-3-2-5-4-10-7(6)11-5/h2-3,5-7H,4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyNNQORXBSTQVJQP-LYFYHCNISA-N
XLogP-0.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate?
The IUPAC name of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate (CID 15108970) is [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate.
What is the SMILES notation for [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate?
The canonical SMILES for [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate is CS(=O)(=O)O[C@H]1C=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate?
The InChIKey is NNQORXBSTQVJQP-LYFYHCNISA-N. The full InChI is InChI=1S/C7H10O5S/c1-13(8,9)12-6-3-2-5-4-10-7(6)11-5/h2-3,5-7H,4H2,1H3/t5-,6-,7+/m0/s1.
What are the key properties of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate?
[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate has a molecular weight of 206.22 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] methanesulfonate is sourced from PubChem (CID 15108970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).