[(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate

C9H18O11S3 — CID 98524477

IUPAC[(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate
SMILESCO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C9H18O11S3/c1-16-9-8(20-23(4,14)15)7(19-22(3,12)13)6(5-17-9)18-21(2,10)11/h6-9H,5H2,1-4H3/t6-,7-,8+,9-/m1/s1
InChIKeyRNDIQRDPULGKSW-LURQLKTLSA-N
MW398.43 g/mol
LogP-1.98
Rot. Bonds7

About [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate

[(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate (PubChem CID 98524477) has the molecular formula C9H18O11S3 and a molecular weight of 398.43 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate
PubChem CID98524477
Molecular FormulaC9H18O11S3
Molecular Weight398.43 g/mol
Exact Mass398.00
IUPAC Name[(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate
SMILESCO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C9H18O11S3/c1-16-9-8(20-23(4,14)15)7(19-22(3,12)13)6(5-17-9)18-21(2,10)11/h6-9H,5H2,1-4H3/t6-,7-,8+,9-/m1/s1
InChIKeyRNDIQRDPULGKSW-LURQLKTLSA-N
XLogP-1.98
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate?
The IUPAC name of [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate (CID 98524477) is [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate?
The canonical SMILES for [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate is CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate?
The InChIKey is RNDIQRDPULGKSW-LURQLKTLSA-N. The full InChI is InChI=1S/C9H18O11S3/c1-16-9-8(20-23(4,14)15)7(19-22(3,12)13)6(5-17-9)18-21(2,10)11/h6-9H,5H2,1-4H3/t6-,7-,8+,9-/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate?
[(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate has a molecular weight of 398.43 g/mol, XLogP of -1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate is sourced from PubChem (CID 98524477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).