(3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C14H18O4 — CID 101444766

IUPAC(3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCC/C=C/C=C/[C@H]1OC(=O)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C14H18O4/c1-2-3-4-5-6-7-8-11-10-9-12(15)18-13(10)14(16)17-11/h5-8,10-11,13H,2-4,9H2,1H3/b6-5+,8-7+/t10-,11-,13-/m1/s1
InChIKeyJDNCSMFQLUYMJY-VCVNPHNOSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds5

About (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 101444766) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID101444766
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCC/C=C/C=C/[C@H]1OC(=O)[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C14H18O4/c1-2-3-4-5-6-7-8-11-10-9-12(15)18-13(10)14(16)17-11/h5-8,10-11,13H,2-4,9H2,1H3/b6-5+,8-7+/t10-,11-,13-/m1/s1
InChIKeyJDNCSMFQLUYMJY-VCVNPHNOSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 101444766) is (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is CCCC/C=C/C=C/[C@H]1OC(=O)[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is JDNCSMFQLUYMJY-VCVNPHNOSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-3-4-5-6-7-8-11-10-9-12(15)18-13(10)14(16)17-11/h5-8,10-11,13H,2-4,9H2,1H3/b6-5+,8-7+/t10-,11-,13-/m1/s1.
What are the key properties of (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 250.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-[(1E,3E)-octa-1,3-dienyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 101444766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).