[(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate

C12H16O6 — CID 58620334

IUPAC[(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-6(13)16-5-9-8-3-12(15)18-10(8)4-11(9)17-7(2)14/h8-11H,3-5H2,1-2H3/t8-,9-,10+,11-/m0/s1
InChIKeyDOCCMIOGWPGCIS-MMWGEVLESA-N
MW256.25 g/mol
LogP0.43
Rot. Bonds3

About [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate

[(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate (PubChem CID 58620334) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
PubChem CID58620334
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-6(13)16-5-9-8-3-12(15)18-10(8)4-11(9)17-7(2)14/h8-11H,3-5H2,1-2H3/t8-,9-,10+,11-/m0/s1
InChIKeyDOCCMIOGWPGCIS-MMWGEVLESA-N
XLogP0.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,5R,6aS)-(-)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
CID 2724453
(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 86294723
Pestalotiolactone A
CID 132496982
Myrotheciumone A
CID 139585840
Pestalotiolactone D
CID 146683067
(3aR,4R,5R,6aS)-4-Fluoromethyl-hexahydro-5-methoxy-2H-cyclopentafuran-2-one
CID 25020820
((3aR,4S,5R,6aS)-5-Acetoxy-2-oxohexahydro-2H-cyclopenta[b]furan-4-yl)methyl acetate
CID 363762
(+)-Corey lactone
CID 11084331
methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate
CID 11030779
(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 10889249
[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 11183771
(3aR,4R,5R,6aS)-2-oxo-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 14216164

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The IUPAC name of [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate (CID 58620334) is [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The canonical SMILES for [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The InChIKey is DOCCMIOGWPGCIS-MMWGEVLESA-N. The full InChI is InChI=1S/C12H16O6/c1-6(13)16-5-9-8-3-12(15)18-10(8)4-11(9)17-7(2)14/h8-11H,3-5H2,1-2H3/t8-,9-,10+,11-/m0/s1.
What are the key properties of [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
[(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate has a molecular weight of 256.25 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate is sourced from PubChem (CID 58620334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).