[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate

C12H16O6 — CID 162968546

IUPAC[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
SMILESCC(=O)O[C@H]1/C=C\[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@H]1O
InChIInChI=1S/C12H16O6/c1-6-5-8(14)9(17-7(2)13)3-4-10-11(18-10)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3/b4-3-/t6-,8-,9+,10+,11+/m1/s1
InChIKeyFGKZKXGAWZPSOJ-YBOLDCLASA-N
MW256.25 g/mol
LogP-0.06
Rot. Bonds1

About [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate

[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate (PubChem CID 162968546) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
PubChem CID162968546
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate
SMILESCC(=O)O[C@H]1/C=C\[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@H]1O
InChIInChI=1S/C12H16O6/c1-6-5-8(14)9(17-7(2)13)3-4-10-11(18-10)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3/b4-3-/t6-,8-,9+,10+,11+/m1/s1
InChIKeyFGKZKXGAWZPSOJ-YBOLDCLASA-N
XLogP-0.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate
CID 74073405
(4R,6R,7S,8E)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
CID 10353178
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
CID 131107062
[(1S,2S,5S,6R)-6-phenyl-8-oxabicyclo[3.2.1]oct-3-en-2-yl] acetate
CID 11149221
(9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate
CID 139610374
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
[(2S,4R,7R,8Z)-4-hydroxy-2-methyl-10-oxo-2,3,4,7-tetrahydrooxecin-7-yl] acetate
CID 163188920
[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 10855680
[(1S,2R,3R,4R,5S)-2-acetyloxy-4-hydroxy-7-oxo-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 10967227
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342
[(2R,3S,6R)-6-(N'-hydroxycarbamimidoyl)-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 154044267

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate?
The IUPAC name of [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate (CID 162968546) is [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate.
What is the SMILES notation for [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate?
The canonical SMILES for [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate is CC(=O)O[C@H]1/C=C\[C@@H]2O[C@@H]2C(=O)O[C@H](C)C[C@H]1O.
What is the InChIKey of [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate?
The InChIKey is FGKZKXGAWZPSOJ-YBOLDCLASA-N. The full InChI is InChI=1S/C12H16O6/c1-6-5-8(14)9(17-7(2)13)3-4-10-11(18-10)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3/b4-3-/t6-,8-,9+,10+,11+/m1/s1.
What are the key properties of [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate?
[(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate has a molecular weight of 256.25 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,7S,8Z,10S)-6-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-7-yl] acetate is sourced from PubChem (CID 162968546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).