(2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C12H20O3 — CID 12982944

IUPAC(2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCCCCCC[C@H]1C[C@H]2OC(=O)C[C@H]2O1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-9-7-10-11(14-9)8-12(13)15-10/h9-11H,2-8H2,1H3/t9-,10+,11+/m0/s1
InChIKeyMAQZJHHAMPVRNS-HBNTYKKESA-N
MW212.29 g/mol
LogP2.43
Rot. Bonds5

About (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 12982944) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID12982944
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESCCCCCC[C@H]1C[C@H]2OC(=O)C[C@H]2O1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-9-7-10-11(14-9)8-12(13)15-10/h9-11H,2-8H2,1H3/t9-,10+,11+/m0/s1
InChIKeyMAQZJHHAMPVRNS-HBNTYKKESA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 12982944) is (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is CCCCCC[C@H]1C[C@H]2OC(=O)C[C@H]2O1.
What is the InChIKey of (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is MAQZJHHAMPVRNS-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-9-7-10-11(14-9)8-12(13)15-10/h9-11H,2-8H2,1H3/t9-,10+,11+/m0/s1.
What are the key properties of (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,6aR)-2-hexyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 12982944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).