[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C10H12O5 — CID 11218099

IUPAC[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@H]2O[C@H]21
InChIInChI=1S/C10H12O5/c1-5(11)13-7-3-4-8(14-6(2)12)10-9(7)15-10/h3-4,7-10H,1-2H3/t7-,8+,9-,10+
InChIKeyJXRFTIXFGJDBFJ-YNFQOJQRSA-N
MW212.20 g/mol
LogP0.19
Rot. Bonds2

About [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 11218099) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID11218099
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@H]2O[C@H]21
InChIInChI=1S/C10H12O5/c1-5(11)13-7-3-4-8(14-6(2)12)10-9(7)15-10/h3-4,7-10H,1-2H3/t7-,8+,9-,10+
InChIKeyJXRFTIXFGJDBFJ-YNFQOJQRSA-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'}

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Related Compounds

[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 154044267
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3R)-6-hydroxy-2-[(1S,6R,7S,8R)-8-methyl-9-oxabicyclo[4.2.1]non-3-en-7-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 101206850

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 11218099) is [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)[C@H]2O[C@H]21.
What is the InChIKey of [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is JXRFTIXFGJDBFJ-YNFQOJQRSA-N. The full InChI is InChI=1S/C10H12O5/c1-5(11)13-7-3-4-8(14-6(2)12)10-9(7)15-10/h3-4,7-10H,1-2H3/t7-,8+,9-,10+.
What are the key properties of [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-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 [(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 11218099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).