[(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate

C17H24O4 — CID 101084227

IUPAC[(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate
SMILESC=C(C)C1=C[C@@H]2O[C@H](/C=C/COC(C)=O)C[C@]2(CC)OC1
InChIInChI=1S/C17H24O4/c1-5-17-10-15(7-6-8-19-13(4)18)21-16(17)9-14(11-20-17)12(2)3/h6-7,9,15-16H,2,5,8,10-11H2,1,3-4H3/b7-6+/t15-,16+,17+/m1/s1
InChIKeyQHSHRGAPMNYBQO-DIJBOSQOSA-N
MW292.38 g/mol
LogP2.94
Rot. Bonds5

About [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate

[(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate (PubChem CID 101084227) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate
PubChem CID101084227
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate
SMILESC=C(C)C1=C[C@@H]2O[C@H](/C=C/COC(C)=O)C[C@]2(CC)OC1
InChIInChI=1S/C17H24O4/c1-5-17-10-15(7-6-8-19-13(4)18)21-16(17)9-14(11-20-17)12(2)3/h6-7,9,15-16H,2,5,8,10-11H2,1,3-4H3/b7-6+/t15-,16+,17+/m1/s1
InChIKeyQHSHRGAPMNYBQO-DIJBOSQOSA-N
XLogP2.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.94
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 [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate (CID 101084227) is [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate is C=C(C)C1=C[C@@H]2O[C@H](/C=C/COC(C)=O)C[C@]2(CC)OC1.
What is the InChIKey of [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate?
The InChIKey is QHSHRGAPMNYBQO-DIJBOSQOSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-17-10-15(7-6-8-19-13(4)18)21-16(17)9-14(11-20-17)12(2)3/h6-7,9,15-16H,2,5,8,10-11H2,1,3-4H3/b7-6+/t15-,16+,17+/m1/s1.
What are the key properties of [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate?
[(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate has a molecular weight of 292.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2S,3aS,7aS)-3a-ethyl-6-prop-1-en-2-yl-2,3,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]prop-2-enyl] acetate is sourced from PubChem (CID 101084227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).