[(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate

C12H22O5S — CID 10802570

IUPAC[(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate
SMILESCC[C@H](C/C=C\[C@H]1COC(C)(C)O1)OS(C)(=O)=O
InChIInChI=1S/C12H22O5S/c1-5-10(17-18(4,13)14)7-6-8-11-9-15-12(2,3)16-11/h6,8,10-11H,5,7,9H2,1-4H3/b8-6-/t10-,11+/m1/s1
InChIKeyUDBBYNHIEBIENN-XZZRAGQBSA-N
MW278.37 g/mol
LogP1.84
Rot. Bonds6

About [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate

[(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate (PubChem CID 10802570) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate
PubChem CID10802570
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name[(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate
SMILESCC[C@H](C/C=C\[C@H]1COC(C)(C)O1)OS(C)(=O)=O
InChIInChI=1S/C12H22O5S/c1-5-10(17-18(4,13)14)7-6-8-11-9-15-12(2,3)16-11/h6,8,10-11H,5,7,9H2,1-4H3/b8-6-/t10-,11+/m1/s1
InChIKeyUDBBYNHIEBIENN-XZZRAGQBSA-N
XLogP1.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.84
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 [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate?
The IUPAC name of [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate (CID 10802570) is [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate.
What is the SMILES notation for [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate?
The canonical SMILES for [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate is CC[C@H](C/C=C\[C@H]1COC(C)(C)O1)OS(C)(=O)=O.
What is the InChIKey of [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate?
The InChIKey is UDBBYNHIEBIENN-XZZRAGQBSA-N. The full InChI is InChI=1S/C12H22O5S/c1-5-10(17-18(4,13)14)7-6-8-11-9-15-12(2,3)16-11/h6,8,10-11H,5,7,9H2,1-4H3/b8-6-/t10-,11+/m1/s1.
What are the key properties of [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate?
[(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate has a molecular weight of 278.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-yl] methanesulfonate is sourced from PubChem (CID 10802570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).