(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

C12H20O3 — CID 10822437

IUPAC(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESCCCCCCC1C[C@H]2CC(=O)O[C@H]2O1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-10-7-9-8-11(13)15-12(9)14-10/h9-10,12H,2-8H2,1H3/t9-,10?,12+/m0/s1
InChIKeyJCLHTYWURHGXCK-VXFCFVAISA-N
MW212.29 g/mol
LogP2.63
Rot. Bonds5

About (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (PubChem CID 10822437) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.

Molecular Properties

Compound Name(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
PubChem CID10822437
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESCCCCCCC1C[C@H]2CC(=O)O[C@H]2O1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-6-10-7-9-8-11(13)15-12(9)14-10/h9-10,12H,2-8H2,1H3/t9-,10?,12+/m0/s1
InChIKeyJCLHTYWURHGXCK-VXFCFVAISA-N
XLogP2.63
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 ≤ 52.63
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 (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The IUPAC name of (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (CID 10822437) is (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.
What is the SMILES notation for (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The canonical SMILES for (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is CCCCCCC1C[C@H]2CC(=O)O[C@H]2O1.
What is the InChIKey of (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The InChIKey is JCLHTYWURHGXCK-VXFCFVAISA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-6-10-7-9-8-11(13)15-12(9)14-10/h9-10,12H,2-8H2,1H3/t9-,10?,12+/m0/s1.
What are the key properties of (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one has a molecular weight of 212.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is sourced from PubChem (CID 10822437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).