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

C13H16O8 — CID 10614139

IUPAC[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2CC(=O)O[C@H]21
InChIInChI=1S/C13H16O8/c1-5(14)18-10-8-4-9(17)21-11(8)13(20-7(3)16)12(10)19-6(2)15/h8,10-13H,4H2,1-3H3/t8-,10+,11-,12+,13+/m1/s1
InChIKeyGSJTWXMJKWBLSK-GCJRFFTHSA-N
MW300.26 g/mol
LogP-0.27
Rot. Bonds3

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

[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate (PubChem CID 10614139) has the molecular formula C13H16O8 and a molecular weight of 300.26 g/mol. Its IUPAC name is [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate
PubChem CID10614139
Molecular FormulaC13H16O8
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Name[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2CC(=O)O[C@H]21
InChIInChI=1S/C13H16O8/c1-5(14)18-10-8-4-9(17)21-11(8)13(20-7(3)16)12(10)19-6(2)15/h8,10-13H,4H2,1-3H3/t8-,10+,11-,12+,13+/m1/s1
InChIKeyGSJTWXMJKWBLSK-GCJRFFTHSA-N
XLogP-0.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((3aR,4S,5R,6aS)-5-Acetoxy-2-oxohexahydro-2H-cyclopenta[b]furan-4-yl)methyl acetate
CID 363762
[(3aR,4S,5R,6aS)-4-(methoxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 11183771
Methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 23563740
(3aR,4S,5R,6aS)-Hexahydro-5-methoxy-4-(methoxymethyl)-2H-cyclopentafuran-2-one
CID 25020818
4-((Acetyloxy)methyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 494700
(3aS,4R,5S,6aR)-5-(Acetyloxy)-4-((acetyloxy)methyl)hexahydro-2H-cyclopenta(b)furan-2-one
CID 58620334
(3Ar,4r,5s,6as)-4-[(acetyloxy)methyl]-1-oxo-hexahydro-1h-cyclopenta[c]furan-5-yl acetate
CID 129759863
Endo,exo-7,8-dihydroxy-exo-7-methyl-
CID 131205297
methyl 2-[(2S,3S,4R,5R)-2,3,4,5-tetrakis(methoxymethoxy)cyclopentyl]acetate
CID 134916368
Exo,endo-7,8-dihydroxy-endo-7-methyl-
CID 168306896
Cyclopentylacetate, 2,3-O-isopropylidene-5-[(2-methoxycarbonyl)propyl]-
CID 539825
6-Methoxyhexahydrocyclopenta[b]furan-2-one
CID 556710

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate?
The IUPAC name of [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate (CID 10614139) is [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate?
The canonical SMILES for [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2CC(=O)O[C@H]21.
What is the InChIKey of [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate?
The InChIKey is GSJTWXMJKWBLSK-GCJRFFTHSA-N. The full InChI is InChI=1S/C13H16O8/c1-5(14)18-10-8-4-9(17)21-11(8)13(20-7(3)16)12(10)19-6(2)15/h8,10-13H,4H2,1-3H3/t8-,10+,11-,12+,13+/m1/s1.
What are the key properties of [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate?
[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate has a molecular weight of 300.26 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate is sourced from PubChem (CID 10614139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).