(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

C7H8O2 — CID 11400761

IUPAC(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2CC=C[C@H]2O1
InChIInChI=1S/C7H8O2/c8-7-4-5-2-1-3-6(5)9-7/h1,3,5-6H,2,4H2/t5-,6-/m1/s1
InChIKeyVWOKDZDCDYTHCT-PHDIDXHHSA-N
MW124.14 g/mol
LogP0.88
Rot. Bonds

About (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one

(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 11400761) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID11400761
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2CC=C[C@H]2O1
InChIInChI=1S/C7H8O2/c8-7-4-5-2-1-3-6(5)9-7/h1,3,5-6H,2,4H2/t5-,6-/m1/s1
InChIKeyVWOKDZDCDYTHCT-PHDIDXHHSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one (CID 11400761) is (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2CC=C[C@H]2O1.
What is the InChIKey of (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is VWOKDZDCDYTHCT-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H8O2/c8-7-4-5-2-1-3-6(5)9-7/h1,3,5-6H,2,4H2/t5-,6-/m1/s1.
What are the key properties of (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one?
(3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 124.14 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 11400761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).