(3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C14H22O4 — CID 11219009

IUPAC(3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCCCCCC[C@@H]1OC(=O)[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-7-8-11-10-9-12(15)18-13(10)14(16)17-11/h10-11,13H,2-9H2,1H3/t10-,11-,13-/m0/s1
InChIKeyWRJLHIKDTDUDIM-GVXVVHGQSA-N
MW254.33 g/mol
LogP2.59
Rot. Bonds7

About (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 11219009) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID11219009
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCCCCCC[C@@H]1OC(=O)[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C14H22O4/c1-2-3-4-5-6-7-8-11-10-9-12(15)18-13(10)14(16)17-11/h10-11,13H,2-9H2,1H3/t10-,11-,13-/m0/s1
InChIKeyWRJLHIKDTDUDIM-GVXVVHGQSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione with MolForge

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Related Compounds

6-hexyl-3-methyl-(3S,3aS,6R,6aR)-perhydrofuro[3,4-b]furan-2,4-dione
CID 101515910
(3R,3aR,6R,6aS)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 101821092
Avenaciolid 4
CID 139583210
Dihydrocanadensolide
CID 10998327
6-Butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 14635158
[(1R,3S,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate
CID 11974789
[(1R,3R,4S,8R,10R)-3-methyl-7-oxo-2,9-dioxatricyclo[6.2.1.13,10]dodecan-4-yl] acetate
CID 135010245
4-Ethyl-3-methyldihydrofuro[3,4-b]furan-2,6(3h,6ah)-dione
CID 135121411
tert-butyl (3aR,4R,6aR)-4-ethyl-2,6-dioxo-3a,4-dihydro-3H-furo[2,3-c]furan-6a-carboxylate
CID 164683778
Ethyl 2,6-dioxo-1,7-dioxaspiro[4.4]nonane-8-carboxylate
CID 260655
(3S,3aS,6R,6aR)-6-butyl-3-methyl-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 10081899
(3R,3aS,6R,6aR)-6-hexyl-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-b]furan-2,4-dione
CID 10444311

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 11219009) is (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is CCCCCCCC[C@@H]1OC(=O)[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is WRJLHIKDTDUDIM-GVXVVHGQSA-N. The full InChI is InChI=1S/C14H22O4/c1-2-3-4-5-6-7-8-11-10-9-12(15)18-13(10)14(16)17-11/h10-11,13H,2-9H2,1H3/t10-,11-,13-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 254.33 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 11219009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).