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

C12H20O4 — CID 16664650

IUPAC(3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCCCC[C@H]1O[C@@H](O)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-9-8-7-10(13)16-11(8)12(14)15-9/h8-9,11-12,14H,2-7H2,1H3/t8-,9-,11-,12-/m1/s1
InChIKeyCACPEMWOIQXDHX-CNVPUSNMSA-N
MW228.29 g/mol
LogP1.61
Rot. Bonds5

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

(3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (PubChem CID 16664650) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
PubChem CID16664650
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
SMILESCCCCCC[C@H]1O[C@@H](O)[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C12H20O4/c1-2-3-4-5-6-9-8-7-10(13)16-11(8)12(14)15-9/h8-9,11-12,14H,2-7H2,1H3/t8-,9-,11-,12-/m1/s1
InChIKeyCACPEMWOIQXDHX-CNVPUSNMSA-N
XLogP1.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.61
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)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The IUPAC name of (3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one (CID 16664650) is (3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one.
What is the SMILES notation for (3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The canonical SMILES for (3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is CCCCCC[C@H]1O[C@@H](O)[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
The InChIKey is CACPEMWOIQXDHX-CNVPUSNMSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-3-4-5-6-9-8-7-10(13)16-11(8)12(14)15-9/h8-9,11-12,14H,2-7H2,1H3/t8-,9-,11-,12-/m1/s1.
What are the key properties of (3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one?
(3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-4-hexyl-6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one is sourced from PubChem (CID 16664650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).