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

C10H14O4 — CID 23239991

IUPAC[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C10H14O4/c1-6(11)13-5-7-2-3-9-8(7)4-10(12)14-9/h7-9H,2-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyGVOXXCPDLPSNIZ-YIZRAAEISA-N
MW198.22 g/mol
LogP0.89
Rot. Bonds2

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

[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate (PubChem CID 23239991) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
PubChem CID23239991
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C10H14O4/c1-6(11)13-5-7-2-3-9-8(7)4-10(12)14-9/h7-9H,2-5H2,1H3/t7-,8+,9-/m0/s1
InChIKeyGVOXXCPDLPSNIZ-YIZRAAEISA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl)methyl acetate
CID 74025048
[(3aR,4R,5S,6aR)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 14184165
[(3aR,4R,5R,6aS)-5-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 11184409
(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67577941
[3-(1,3-dioxolan-2-yl)-5-oxooxolan-2-yl]methyl acetate
CID 20816435
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681
(3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139025697
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064
[(4S,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 70658673
[(4R,5R,6aS)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 88877974
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate (CID 23239991) is [(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate is CC(=O)OC[C@@H]1CC[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of [(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
The InChIKey is GVOXXCPDLPSNIZ-YIZRAAEISA-N. The full InChI is InChI=1S/C10H14O4/c1-6(11)13-5-7-2-3-9-8(7)4-10(12)14-9/h7-9H,2-5H2,1H3/t7-,8+,9-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate?
[(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate has a molecular weight of 198.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate is sourced from PubChem (CID 23239991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).