[(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate

C13H18O6 — CID 57074873

IUPAC[(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1[C@@H]1COC(C)O1
InChIInChI=1S/C13H18O6/c1-6(14)17-10-4-9-8(3-12(15)19-9)13(10)11-5-16-7(2)18-11/h7-11,13H,3-5H2,1-2H3/t7?,8-,9-,10+,11-,13+/m0/s1
InChIKeyJKESHTJTSJMXHT-WCBWJVDFSA-N
MW270.28 g/mol
LogP0.63
Rot. Bonds2

About [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate

[(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (PubChem CID 57074873) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
PubChem CID57074873
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name[(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1[C@@H]1COC(C)O1
InChIInChI=1S/C13H18O6/c1-6(14)17-10-4-9-8(3-12(15)19-9)13(10)11-5-16-7(2)18-11/h7-11,13H,3-5H2,1-2H3/t7?,8-,9-,10+,11-,13+/m0/s1
InChIKeyJKESHTJTSJMXHT-WCBWJVDFSA-N
XLogP0.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-Hexahydro-2-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[b]furan-4-carboxaldehyde
CID 11107879
((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
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
4-((Acetyloxy)methyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 494700
Furo[3',2'-3,4]cyclopenta[1,2-d][1,3]-dioxin-6-one, perhydro-2-methyl-
CID 543124
(3aS,4R,5S,6aR)-5-(Acetyloxy)-4-((acetyloxy)methyl)hexahydro-2H-cyclopenta(b)furan-2-one
CID 58620334
(3aR,4R,5R,6aS)-4-[3-(Ethyleneketal)decanyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one
CID 15003068
(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 135078571
(3As,4s,6ar)-4-(methoxymethoxy)hexahydro-1h-cyclopenta[c]furan-1-one
CID 172645651

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (CID 57074873) is [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1[C@@H]1COC(C)O1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The InChIKey is JKESHTJTSJMXHT-WCBWJVDFSA-N. The full InChI is InChI=1S/C13H18O6/c1-6(14)17-10-4-9-8(3-12(15)19-9)13(10)11-5-16-7(2)18-11/h7-11,13H,3-5H2,1-2H3/t7?,8-,9-,10+,11-,13+/m0/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
[(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate has a molecular weight of 270.28 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[(4R)-2-methyl-1,3-dioxolan-4-yl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is sourced from PubChem (CID 57074873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).