[(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate

C10H12O5 — CID 14351162

IUPAC[(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@H]2C=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H12O5/c1-5(11)13-7-3-4-8-10(15-8)9(7)14-6(2)12/h3-4,7-10H,1-2H3/t7-,8+,9-,10+/m0/s1
InChIKeyASODISXRVQWJOR-QCLAVDOMSA-N
MW212.20 g/mol
LogP0.19
Rot. Bonds2

About [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate

[(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate (PubChem CID 14351162) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
PubChem CID14351162
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name[(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@H]2C=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H12O5/c1-5(11)13-7-3-4-8-10(15-8)9(7)14-6(2)12/h3-4,7-10H,1-2H3/t7-,8+,9-,10+/m0/s1
InChIKeyASODISXRVQWJOR-QCLAVDOMSA-N
XLogP0.19
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate with MolForge

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Related Compounds

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Asperlin
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Anamarine
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10-Epi-Olguine
CID 6442294
Antibiotic U 13933
CID 72201058
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
Spicigeroide
CID 10251859
[(E,2S,3R)-3-acetyloxy-5-[(2S,3R)-3-[(2R)-6-oxo-2,3-dihydropyran-2-yl]oxiran-2-yl]pent-4-en-2-yl] acetate
CID 14757880
D-asperlin
CID 21309563
[(2R,3S)-2-[(2S,3S)-3-[(E,3S,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 102116886
Olguine
CID 5477553

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate?
The IUPAC name of [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate (CID 14351162) is [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate?
The canonical SMILES for [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate is CC(=O)O[C@@H]1[C@@H]2O[C@@H]2C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate?
The InChIKey is ASODISXRVQWJOR-QCLAVDOMSA-N. The full InChI is InChI=1S/C10H12O5/c1-5(11)13-7-3-4-8-10(15-8)9(7)14-6(2)12/h3-4,7-10H,1-2H3/t7-,8+,9-,10+/m0/s1.
What are the key properties of [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate?
[(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate has a molecular weight of 212.20 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate is sourced from PubChem (CID 14351162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).