[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate

C11H12O4 — CID 139057955

IUPAC[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C11H12O4/c1-5(12)14-11-9-7-3-2-6(4-7)8(9)10(13)15-11/h2-3,6-9,11H,4H2,1H3/t6-,7+,8-,9+,11+/m1/s1
InChIKeyLFMNBJHLTYJGQE-BIIVNPBRSA-N
MW208.21 g/mol
LogP0.87
Rot. Bonds1

About [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate

[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate (PubChem CID 139057955) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate
PubChem CID139057955
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate
SMILESCC(=O)O[C@H]1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C11H12O4/c1-5(12)14-11-9-7-3-2-6(4-7)8(9)10(13)15-11/h2-3,6-9,11H,4H2,1H3/t6-,7+,8-,9+,11+/m1/s1
InChIKeyLFMNBJHLTYJGQE-BIIVNPBRSA-N
XLogP0.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R,6R,7S)-5-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155522202
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
3a,4,7,7a-Tetrahydro-8-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 20624593
2-Fluoro-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101441523
(1R,2S,5R,6R,7S)-5-hydroxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10797132
(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11286562
diethyl (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 10955607
(1R,2R,6S,7S)-10-propan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10987354
(1R,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10487543
(1S,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22833318
[4,4-Difluoro-5-hydroxy-3-methyl-5-(trifluoromethyl)oxolan-2-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 67374542

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate?
The IUPAC name of [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate (CID 139057955) is [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate?
The canonical SMILES for [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate is CC(=O)O[C@H]1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate?
The InChIKey is LFMNBJHLTYJGQE-BIIVNPBRSA-N. The full InChI is InChI=1S/C11H12O4/c1-5(12)14-11-9-7-3-2-6(4-7)8(9)10(13)15-11/h2-3,6-9,11H,4H2,1H3/t6-,7+,8-,9+,11+/m1/s1.
What are the key properties of [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate?
[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate has a molecular weight of 208.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate is sourced from PubChem (CID 139057955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).