[(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate

C12H16O6 — CID 10106434

IUPAC[(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2[C@H]1OC(=O)[C@@H]2OC(C)=O
InChIInChI=1S/C12H16O6/c1-6(13)16-9-5-3-4-8-10(9)18-12(15)11(8)17-7(2)14/h8-11H,3-5H2,1-2H3/t8-,9-,10-,11-/m1/s1
InChIKeyPNVYEMUWINVKLH-GWOFURMSSA-N
MW256.25 g/mol
LogP0.58
Rot. Bonds2

About [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate

[(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate (PubChem CID 10106434) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate
PubChem CID10106434
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2[C@H]1OC(=O)[C@@H]2OC(C)=O
InChIInChI=1S/C12H16O6/c1-6(13)16-9-5-3-4-8-10(9)18-12(15)11(8)17-7(2)14/h8-11H,3-5H2,1-2H3/t8-,9-,10-,11-/m1/s1
InChIKeyPNVYEMUWINVKLH-GWOFURMSSA-N
XLogP0.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate with MolForge

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Related Compounds

3,4,5-Trimethoxy-9-oxo-8-oxabicyclo[4.3.0]nonane-7-carboxylic acid
CID 3818645
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770
(m-anisoyl)methyl 2H-1,3-benzodioxole-5-carboxylate
CID 175646617
8,8-Dimethyl-7,9-dioxabicyclo[4.3.0]nonane-3-carboxylicacid, methyl ester
CID 536411
[(3aR,5R,6S,7aS)-6-acetyloxy-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl] acetate
CID 21629171
[(3aR,5R,6R,7aS)-6-acetyloxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] acetate
CID 21629172
[2-Methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2-methylbutanoate
CID 23518124
5,6-Dimethoxy-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
CID 53740697
[2-Oxo-2-[1-(5-oxooxolan-2-yl)cyclohexyl]oxyethyl] 2-methylbutanoate
CID 57554194
2-Methylpropyl 2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 57601544
methyl (3aR,6S,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153192
methyl (3aR,6R,7aR)-4-[(1R,2R)-1,2-diacetyloxybutyl]-6-methyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153216

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate?
The IUPAC name of [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate (CID 10106434) is [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate.
What is the SMILES notation for [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate?
The canonical SMILES for [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate is CC(=O)O[C@@H]1CCC[C@@H]2[C@H]1OC(=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate?
The InChIKey is PNVYEMUWINVKLH-GWOFURMSSA-N. The full InChI is InChI=1S/C12H16O6/c1-6(13)16-9-5-3-4-8-10(9)18-12(15)11(8)17-7(2)14/h8-11H,3-5H2,1-2H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate?
[(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate has a molecular weight of 256.25 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7R,7aR)-3-acetyloxy-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl] acetate is sourced from PubChem (CID 10106434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).