(3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

C16H20O4 — CID 102049384

IUPAC(3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCCCCC#C/C=C/[C@@H]1OC(=O)[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-9-10-13-12-11-14(17)20-15(12)16(18)19-13/h9-10,12-13,15H,2-6,11H2,1H3/b10-9+/t12-,13-,15-/m0/s1
InChIKeyUNDBYODQBPJTKL-NXBVOPPISA-N
MW276.33 g/mol
LogP2.37
Rot. Bonds5

About (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione

(3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (PubChem CID 102049384) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
PubChem CID102049384
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
SMILESCCCCCCC#C/C=C/[C@@H]1OC(=O)[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-9-10-13-12-11-14(17)20-15(12)16(18)19-13/h9-10,12-13,15H,2-6,11H2,1H3/b10-9+/t12-,13-,15-/m0/s1
InChIKeyUNDBYODQBPJTKL-NXBVOPPISA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,6aS)-4-[(E)-2-phenylethenyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 102049388
(3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradec-2-ynylideneoxolan-2-one
CID 101097673
(Z)-heptadec-3-en-5-yne
CID 5367448
(Z)-1-chlorodec-1-en-3-yne
CID 124646971
(Z)-tetradec-6-en-4,8-diyn-1-ol
CID 100971906
dec-2-en-4-yne
CID 54142868
(Z)-heptadec-8-en-6-yne
CID 101260338
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
[(E)-dodec-1-en-3-ynyl]benzene
CID 101385247
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329
(E)-undec-3-en-5-yne
CID 5367449
1-iodonon-1-en-3-yne
CID 71425479

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The IUPAC name of (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione (CID 102049384) is (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione.
What is the SMILES notation for (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The canonical SMILES for (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is CCCCCCC#C/C=C/[C@@H]1OC(=O)[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
The InChIKey is UNDBYODQBPJTKL-NXBVOPPISA-N. The full InChI is InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-9-10-13-12-11-14(17)20-15(12)16(18)19-13/h9-10,12-13,15H,2-6,11H2,1H3/b10-9+/t12-,13-,15-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione?
(3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione has a molecular weight of 276.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-[(E)-dec-1-en-3-ynyl]-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione is sourced from PubChem (CID 102049384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).