(3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione

C13H20O4 — CID 10444311

IUPAC(3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione
SMILESCCCCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@@H]2C
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h8-11H,3-7H2,1-2H3/t8-,9-,10+,11+/m1/s1
InChIKeyGYNBJTQSZUKTMJ-ZNSHCXBVSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds5

About (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione

(3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione (PubChem CID 10444311) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione.

Molecular Properties

Compound Name(3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione
PubChem CID10444311
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione
SMILESCCCCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@@H]2C
InChIInChI=1S/C13H20O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h8-11H,3-7H2,1-2H3/t8-,9-,10+,11+/m1/s1
InChIKeyGYNBJTQSZUKTMJ-ZNSHCXBVSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.06
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 (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione?
The IUPAC name of (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione (CID 10444311) is (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione.
What is the SMILES notation for (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione?
The canonical SMILES for (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione is CCCCCC[C@H]1OC(=O)[C@@H]2[C@H]1OC(=O)[C@@H]2C.
What is the InChIKey of (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione?
The InChIKey is GYNBJTQSZUKTMJ-ZNSHCXBVSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h8-11H,3-7H2,1-2H3/t8-,9-,10+,11+/m1/s1.
What are the key properties of (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione?
(3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione has a molecular weight of 240.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione is sourced from PubChem (CID 10444311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).