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

C11H16O5 — CID 19755855

IUPAC[4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)OC1CC2OC(=O)CC2C1CCO
InChIInChI=1S/C11H16O5/c1-6(13)15-9-5-10-8(4-11(14)16-10)7(9)2-3-12/h7-10,12H,2-5H2,1H3
InChIKeyDKHPWRXBVAMOIG-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.25
Rot. Bonds3

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

[4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (PubChem CID 19755855) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
PubChem CID19755855
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
SMILESCC(=O)OC1CC2OC(=O)CC2C1CCO
InChIInChI=1S/C11H16O5/c1-6(13)15-9-5-10-8(4-11(14)16-10)7(9)2-3-12/h7-10,12H,2-5H2,1H3
InChIKeyDKHPWRXBVAMOIG-UHFFFAOYSA-N
XLogP0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The IUPAC name of [4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate (CID 19755855) is [4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate.
What is the SMILES notation for [4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The canonical SMILES for [4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is CC(=O)OC1CC2OC(=O)CC2C1CCO.
What is the InChIKey of [4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
The InChIKey is DKHPWRXBVAMOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-6(13)15-9-5-10-8(4-11(14)16-10)7(9)2-3-12/h7-10,12H,2-5H2,1H3.
What are the key properties of [4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate?
[4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate has a molecular weight of 228.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate is sourced from PubChem (CID 19755855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).