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

C9H10O4 — CID 10997659

IUPAC(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate
SMILESCC(=O)OC1C(=O)OC2C=CCC21
InChIInChI=1S/C9H10O4/c1-5(10)12-8-6-3-2-4-7(6)13-9(8)11/h2,4,6-8H,3H2,1H3
InChIKeyQNDUHPHZLOTUIJ-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.42
Rot. Bonds1

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

(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate (PubChem CID 10997659) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate
PubChem CID10997659
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate
SMILESCC(=O)OC1C(=O)OC2C=CCC21
InChIInChI=1S/C9H10O4/c1-5(10)12-8-6-3-2-4-7(6)13-9(8)11/h2,4,6-8H,3H2,1H3
InChIKeyQNDUHPHZLOTUIJ-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate?
The IUPAC name of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate (CID 10997659) is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate.
What is the SMILES notation for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate?
The canonical SMILES for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate is CC(=O)OC1C(=O)OC2C=CCC21.
What is the InChIKey of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate?
The InChIKey is QNDUHPHZLOTUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5(10)12-8-6-3-2-4-7(6)13-9(8)11/h2,4,6-8H,3H2,1H3.
What are the key properties of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate?
(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate has a molecular weight of 182.17 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) acetate is sourced from PubChem (CID 10997659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).