[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate

C14H20O4 — CID 125121560

IUPAC[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate
SMILESO=C(C[C@@H]1CC[C@@H]2O[C@@H]2C1)O[C@@H]1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C14H20O4/c15-14(6-8-1-3-10-12(5-8)17-10)16-9-2-4-11-13(7-9)18-11/h8-13H,1-7H2/t8-,9-,10+,11-,12-,13+/m1/s1
InChIKeyNHJIDZUQMHKGRE-LYUGOTMTSA-N
MW252.31 g/mol
LogP1.81
Rot. Bonds3

About [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate

[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate (PubChem CID 125121560) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate.

Molecular Properties

Compound Name[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate
PubChem CID125121560
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate
SMILESO=C(C[C@@H]1CC[C@@H]2O[C@@H]2C1)O[C@@H]1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C14H20O4/c15-14(6-8-1-3-10-12(5-8)17-10)16-9-2-4-11-13(7-9)18-11/h8-13H,1-7H2/t8-,9-,10+,11-,12-,13+/m1/s1
InChIKeyNHJIDZUQMHKGRE-LYUGOTMTSA-N
XLogP1.81
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate?
The IUPAC name of [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate (CID 125121560) is [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate.
What is the SMILES notation for [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate?
The canonical SMILES for [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate is O=C(C[C@@H]1CC[C@@H]2O[C@@H]2C1)O[C@@H]1CC[C@H]2O[C@H]2C1.
What is the InChIKey of [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate?
The InChIKey is NHJIDZUQMHKGRE-LYUGOTMTSA-N. The full InChI is InChI=1S/C14H20O4/c15-14(6-8-1-3-10-12(5-8)17-10)16-9-2-4-11-13(7-9)18-11/h8-13H,1-7H2/t8-,9-,10+,11-,12-,13+/m1/s1.
What are the key properties of [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate?
[(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate has a molecular weight of 252.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl] 2-[(1R,3R,6S)-7-oxabicyclo[4.1.0]heptan-3-yl]acetate is sourced from PubChem (CID 125121560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).