(3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

C11H18O4 — CID 16664649

IUPAC(3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCCC[C@H]1O[C@@H](O)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C11H18O4/c1-2-3-4-5-8-7-6-9(12)15-10(7)11(13)14-8/h7-8,10-11,13H,2-6H2,1H3/t7-,8-,10-,11-/m1/s1
InChIKeyJSYCZHPOWLTEBL-YJFSRANCSA-N
MW214.26 g/mol
LogP1.22
Rot. Bonds4

About (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one

(3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (PubChem CID 16664649) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
PubChem CID16664649
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCCC[C@H]1O[C@@H](O)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C11H18O4/c1-2-3-4-5-8-7-6-9(12)15-10(7)11(13)14-8/h7-8,10-11,13H,2-6H2,1H3/t7-,8-,10-,11-/m1/s1
InChIKeyJSYCZHPOWLTEBL-YJFSRANCSA-N
XLogP1.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The IUPAC name of (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (CID 16664649) is (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.
What is the SMILES notation for (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The canonical SMILES for (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is CCCCC[C@H]1O[C@@H](O)[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The InChIKey is JSYCZHPOWLTEBL-YJFSRANCSA-N. The full InChI is InChI=1S/C11H18O4/c1-2-3-4-5-8-7-6-9(12)15-10(7)11(13)14-8/h7-8,10-11,13H,2-6H2,1H3/t7-,8-,10-,11-/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
(3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one has a molecular weight of 214.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-6-hydroxy-4-pentyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is sourced from PubChem (CID 16664649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).