[(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate

C16H22O4 — CID 102396268

IUPAC[(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate
SMILESCC/C=C/CC[C@@H]1C[C@@H](OC(C)=O)OC2=C1C(=O)CC2
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-12-10-15(19-11(2)17)20-14-9-8-13(18)16(12)14/h4-5,12,15H,3,6-10H2,1-2H3/b5-4+/t12-,15+/m1/s1
InChIKeyRCPPUKPUKRNIIH-WNTXTPNSSA-N
MW278.35 g/mol
LogP3.28
Rot. Bonds5

About [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate

[(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate (PubChem CID 102396268) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate
PubChem CID102396268
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate
SMILESCC/C=C/CC[C@@H]1C[C@@H](OC(C)=O)OC2=C1C(=O)CC2
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-12-10-15(19-11(2)17)20-14-9-8-13(18)16(12)14/h4-5,12,15H,3,6-10H2,1-2H3/b5-4+/t12-,15+/m1/s1
InChIKeyRCPPUKPUKRNIIH-WNTXTPNSSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate?
The IUPAC name of [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate (CID 102396268) is [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate.
What is the SMILES notation for [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate?
The canonical SMILES for [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate is CC/C=C/CC[C@@H]1C[C@@H](OC(C)=O)OC2=C1C(=O)CC2.
What is the InChIKey of [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate?
The InChIKey is RCPPUKPUKRNIIH-WNTXTPNSSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-5-6-7-12-10-15(19-11(2)17)20-14-9-8-13(18)16(12)14/h4-5,12,15H,3,6-10H2,1-2H3/b5-4+/t12-,15+/m1/s1.
What are the key properties of [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate?
[(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate has a molecular weight of 278.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[(E)-hex-3-enyl]-5-oxo-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl] acetate is sourced from PubChem (CID 102396268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).