(3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C11H16O4 — CID 16664767

IUPAC(3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C11H16O4/c1-2-3-4-5-8-7-6-9(12)15-10(7)11(13)14-8/h7-8,10H,2-6H2,1H3/t7-,8-,10-/m1/s1
InChIKeyJOCNKSCMZHEDPI-NQMVMOMDSA-N
MW212.24 g/mol
LogP1.42
Rot. Bonds4

About (3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 16664767) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID16664767
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCCC[C@H]1OC(=O)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C11H16O4/c1-2-3-4-5-8-7-6-9(12)15-10(7)11(13)14-8/h7-8,10H,2-6H2,1H3/t7-,8-,10-/m1/s1
InChIKeyJOCNKSCMZHEDPI-NQMVMOMDSA-N
XLogP1.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
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,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 16664767) is (3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is CCCCC[C@H]1OC(=O)[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of (3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is JOCNKSCMZHEDPI-NQMVMOMDSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-4-5-8-7-6-9(12)15-10(7)11(13)14-8/h7-8,10H,2-6H2,1H3/t7-,8-,10-/m1/s1.
What are the key properties of (3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 212.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-pentyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 16664767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).