(3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C11H14O4 — CID 68741703

IUPAC(3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(=O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C11H14O4/c1-6(12)2-3-7-8-4-11(14)15-10(8)5-9(7)13/h2-3,7-10,13H,4-5H2,1H3/t7-,8-,9-,10+/m1/s1
InChIKeyQGCVCXUCRBGHGQ-KYXWUPHJSA-N
MW210.23 g/mol
LogP0.44
Rot. Bonds2

About (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 68741703) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID68741703
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(=O)C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O
InChIInChI=1S/C11H14O4/c1-6(12)2-3-7-8-4-11(14)15-10(8)5-9(7)13/h2-3,7-10,13H,4-5H2,1H3/t7-,8-,9-,10+/m1/s1
InChIKeyQGCVCXUCRBGHGQ-KYXWUPHJSA-N
XLogP0.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 68741703) is (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(=O)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)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QGCVCXUCRBGHGQ-KYXWUPHJSA-N. The full InChI is InChI=1S/C11H14O4/c1-6(12)2-3-7-8-4-11(14)15-10(8)5-9(7)13/h2-3,7-10,13H,4-5H2,1H3/t7-,8-,9-,10+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 210.23 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-hydroxy-4-(3-oxobut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 68741703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).