[(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate

C9H16O5S — CID 101167955

IUPAC[(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate
SMILESCC(C)O[C@H]1C=C[C@@H](OS(C)(=O)=O)CO1
InChIInChI=1S/C9H16O5S/c1-7(2)13-9-5-4-8(6-12-9)14-15(3,10)11/h4-5,7-9H,6H2,1-3H3/t8-,9+/m1/s1
InChIKeySQIUBDTZQOSBPW-BDAKNGLRSA-N
MW236.29 g/mol
LogP0.67
Rot. Bonds4

About [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate

[(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate (PubChem CID 101167955) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate
PubChem CID101167955
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name[(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate
SMILESCC(C)O[C@H]1C=C[C@@H](OS(C)(=O)=O)CO1
InChIInChI=1S/C9H16O5S/c1-7(2)13-9-5-4-8(6-12-9)14-15(3,10)11/h4-5,7-9H,6H2,1-3H3/t8-,9+/m1/s1
InChIKeySQIUBDTZQOSBPW-BDAKNGLRSA-N
XLogP0.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.67
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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Related Compounds

(3R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-amine
CID 45090953
(2S)-2-propan-2-yloxy-2H-pyran-5-one
CID 93493317
potassium;hydride;oxiran-2-yl methanesulfonate
CID 175455854
(2-hydroxy-4-propan-2-ylcyclopentyl) methanesulfonate
CID 175620233
(2R,3S,6S)-3-isocyanato-2-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran
CID 10631787
(4-chlorooxolan-3-yl) methanesulfonate
CID 130020241
[(3S,4S)-4-chlorooxolan-3-yl] methanesulfonate
CID 130969143
1,3-dioxan-5-yl methanesulfonate
CID 87145113
(2S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-carbaldehyde
CID 102505419
[(3R,4R,5S,6S)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate
CID 98524476
[(3R,4R,5S,6R)-6-methoxy-4,5-bis(methylsulfonyloxy)oxan-3-yl] methanesulfonate
CID 98524477
2-(2,5-dihydrofuran-2-yl)propyl methanesulfonate
CID 87249231

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate?
The IUPAC name of [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate (CID 101167955) is [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate?
The canonical SMILES for [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate is CC(C)O[C@H]1C=C[C@@H](OS(C)(=O)=O)CO1.
What is the InChIKey of [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate?
The InChIKey is SQIUBDTZQOSBPW-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H16O5S/c1-7(2)13-9-5-4-8(6-12-9)14-15(3,10)11/h4-5,7-9H,6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate?
[(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate has a molecular weight of 236.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-3-yl] methanesulfonate is sourced from PubChem (CID 101167955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).