(3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one

C8H12O2 — CID 102056607

IUPAC(3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one
SMILESC=C[C@H]1OC(=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C8H12O2/c1-4-7-5(2)6(3)8(9)10-7/h4-7H,1H2,2-3H3/t5-,6+,7-/m1/s1
InChIKeyMULPDBNZOLXMNS-DSYKOEDSSA-N
MW140.18 g/mol
LogP1.37
Rot. Bonds1

About (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one

(3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one (PubChem CID 102056607) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one
PubChem CID102056607
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one
SMILESC=C[C@H]1OC(=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C8H12O2/c1-4-7-5(2)6(3)8(9)10-7/h4-7H,1H2,2-3H3/t5-,6+,7-/m1/s1
InChIKeyMULPDBNZOLXMNS-DSYKOEDSSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one (CID 102056607) is (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one is C=C[C@H]1OC(=O)[C@@H](C)[C@H]1C.
What is the InChIKey of (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one?
The InChIKey is MULPDBNZOLXMNS-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-7-5(2)6(3)8(9)10-7/h4-7H,1H2,2-3H3/t5-,6+,7-/m1/s1.
What are the key properties of (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one?
(3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-ethenyl-3,4-dimethyloxolan-2-one is sourced from PubChem (CID 102056607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).