[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate

C19H24O5 — CID 76900355

IUPAC[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
SMILESC=CC(=C)[C@@H]1[C@@H](OC(C)=O)OC=C2[C@H](CC=C(C)C)OC(=O)C[C@H]21
InChIInChI=1S/C19H24O5/c1-6-12(4)18-14-9-17(21)24-16(8-7-11(2)3)15(14)10-22-19(18)23-13(5)20/h6-7,10,14,16,18-19H,1,4,8-9H2,2-3,5H3/t14-,16+,18+,19-/m1/s1
InChIKeyVJHRYODKPASJPU-TWKWOARYSA-N
MW332.40 g/mol
LogP3.44
Rot. Bonds5

About [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate

[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate (PubChem CID 76900355) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate.

Molecular Properties

Compound Name[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
PubChem CID76900355
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
SMILESC=CC(=C)[C@@H]1[C@@H](OC(C)=O)OC=C2[C@H](CC=C(C)C)OC(=O)C[C@H]21
InChIInChI=1S/C19H24O5/c1-6-12(4)18-14-9-17(21)24-16(8-7-11(2)3)15(14)10-22-19(18)23-13(5)20/h6-7,10,14,16,18-19H,1,4,8-9H2,2-3,5H3/t14-,16+,18+,19-/m1/s1
InChIKeyVJHRYODKPASJPU-TWKWOARYSA-N
XLogP3.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate?
The IUPAC name of [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate (CID 76900355) is [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate.
What is the SMILES notation for [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate?
The canonical SMILES for [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate is C=CC(=C)[C@@H]1[C@@H](OC(C)=O)OC=C2[C@H](CC=C(C)C)OC(=O)C[C@H]21.
What is the InChIKey of [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate?
The InChIKey is VJHRYODKPASJPU-TWKWOARYSA-N. The full InChI is InChI=1S/C19H24O5/c1-6-12(4)18-14-9-17(21)24-16(8-7-11(2)3)15(14)10-22-19(18)23-13(5)20/h6-7,10,14,16,18-19H,1,4,8-9H2,2-3,5H3/t14-,16+,18+,19-/m1/s1.
What are the key properties of [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate?
[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate has a molecular weight of 332.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate is sourced from PubChem (CID 76900355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).