[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate

C19H26O6 — CID 163092781

IUPAC[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C[C@@H]1C=C(CC/C=C(\C)COC(C)=O)C(=O)O1
InChIInChI=1S/C19H26O6/c1-13(8-9-23-15(3)20)10-18-11-17(19(22)25-18)7-5-6-14(2)12-24-16(4)21/h6,8,11,18H,5,7,9-10,12H2,1-4H3/b13-8+,14-6+/t18-/m1/s1
InChIKeyYSAVITUVNGFNPS-WWRXGQRBSA-N
MW350.41 g/mol
LogP3.03
Rot. Bonds9

About [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate

[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate (PubChem CID 163092781) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
PubChem CID163092781
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C[C@@H]1C=C(CC/C=C(\C)COC(C)=O)C(=O)O1
InChIInChI=1S/C19H26O6/c1-13(8-9-23-15(3)20)10-18-11-17(19(22)25-18)7-5-6-14(2)12-24-16(4)21/h6,8,11,18H,5,7,9-10,12H2,1-4H3/b13-8+,14-6+/t18-/m1/s1
InChIKeyYSAVITUVNGFNPS-WWRXGQRBSA-N
XLogP3.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate (CID 163092781) is [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate is CC(=O)OC/C=C(\C)C[C@@H]1C=C(CC/C=C(\C)COC(C)=O)C(=O)O1.
What is the InChIKey of [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate?
The InChIKey is YSAVITUVNGFNPS-WWRXGQRBSA-N. The full InChI is InChI=1S/C19H26O6/c1-13(8-9-23-15(3)20)10-18-11-17(19(22)25-18)7-5-6-14(2)12-24-16(4)21/h6,8,11,18H,5,7,9-10,12H2,1-4H3/b13-8+,14-6+/t18-/m1/s1.
What are the key properties of [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate?
[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate has a molecular weight of 350.41 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate is sourced from PubChem (CID 163092781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).