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

C9H12O3 — CID 101402210

IUPAC(3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C9H12O3/c1-2-5-6-3-9(11)12-8(6)4-7(5)10/h2,5-8,10H,1,3-4H2/t5-,6-,7-,8+/m1/s1
InChIKeyFOIIZBCBQCDEKU-XUTVFYLZSA-N
MW168.19 g/mol
LogP0.48
Rot. Bonds1

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

(3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 101402210) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID101402210
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C9H12O3/c1-2-5-6-3-9(11)12-8(6)4-7(5)10/h2,5-8,10H,1,3-4H2/t5-,6-,7-,8+/m1/s1
InChIKeyFOIIZBCBQCDEKU-XUTVFYLZSA-N
XLogP0.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 101402210) is (3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O.
What is the InChIKey of (3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is FOIIZBCBQCDEKU-XUTVFYLZSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-5-6-3-9(11)12-8(6)4-7(5)10/h2,5-8,10H,1,3-4H2/t5-,6-,7-,8+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-ethenyl-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 101402210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).