(3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C9H12O2 — CID 102158850

IUPAC(3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC=C[C@H]1CC[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C9H12O2/c1-2-6-3-4-8-7(6)5-9(10)11-8/h2,6-8H,1,3-5H2/t6-,7-,8+/m0/s1
InChIKeyTVMKRYXMRKLLDH-BIIVOSGPSA-N
MW152.19 g/mol
LogP1.51
Rot. Bonds1

About (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 102158850) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID102158850
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC=C[C@H]1CC[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C9H12O2/c1-2-6-3-4-8-7(6)5-9(10)11-8/h2,6-8H,1,3-5H2/t6-,7-,8+/m0/s1
InChIKeyTVMKRYXMRKLLDH-BIIVOSGPSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.51
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 (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 102158850) is (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C=C[C@H]1CC[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is TVMKRYXMRKLLDH-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-6-3-4-8-7(6)5-9(10)11-8/h2,6-8H,1,3-5H2/t6-,7-,8+/m0/s1.
What are the key properties of (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-ethenyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 102158850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).