[(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate

C16H26O5 — CID 10402427

IUPAC[(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate
SMILESCCCCCCCCC1OC(=O)[C@@H]2OC(OC(C)=O)C[C@H]12
InChIInChI=1S/C16H26O5/c1-3-4-5-6-7-8-9-13-12-10-14(19-11(2)17)21-15(12)16(18)20-13/h12-15H,3-10H2,1-2H3/t12-,13?,14?,15-/m1/s1
InChIKeyUKHKFFICCLFRIU-XSCHDIRWSA-N
MW298.38 g/mol
LogP2.96
Rot. Bonds8

About [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate

[(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate (PubChem CID 10402427) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate.

Molecular Properties

Compound Name[(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate
PubChem CID10402427
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name[(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate
SMILESCCCCCCCCC1OC(=O)[C@@H]2OC(OC(C)=O)C[C@H]12
InChIInChI=1S/C16H26O5/c1-3-4-5-6-7-8-9-13-12-10-14(19-11(2)17)21-15(12)16(18)20-13/h12-15H,3-10H2,1-2H3/t12-,13?,14?,15-/m1/s1
InChIKeyUKHKFFICCLFRIU-XSCHDIRWSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Avenaciolid 4
CID 139583210
(3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 11219009
(2R,3aS,6aR)-2-decyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10587987
(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10822437
(3aS,6aR)-2-decyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 76312389
[2,7-Dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate
CID 58445724
ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 101478847
dimethyl (3aR,4R,6aS)-4-dodecyl-2,2-dimethyl-6-oxo-6aH-furo[3,4-d][1,3]dioxole-3a,4-dicarboxylate
CID 135020849
(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl cyclohexanecarboxylate
CID 278259
(3aR,4S,6aR)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 10879653
4-Octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 13401439
methyl 2-[(3aR,5R,6R,6aR)-5-hexyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664648

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate?
The IUPAC name of [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate (CID 10402427) is [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate.
What is the SMILES notation for [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate?
The canonical SMILES for [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate is CCCCCCCCC1OC(=O)[C@@H]2OC(OC(C)=O)C[C@H]12.
What is the InChIKey of [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate?
The InChIKey is UKHKFFICCLFRIU-XSCHDIRWSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-4-5-6-7-8-9-13-12-10-14(19-11(2)17)21-15(12)16(18)20-13/h12-15H,3-10H2,1-2H3/t12-,13?,14?,15-/m1/s1.
What are the key properties of [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate?
[(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate has a molecular weight of 298.38 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-4-octyl-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl] acetate is sourced from PubChem (CID 10402427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).