[(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate

C17H22O4 — CID 164613149

IUPAC[(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C[C@H]2OC(=O)C(=C)[C@H]2C=C1[C@@H](C)CCCOC(C)=O
InChIInChI=1S/C17H22O4/c1-10(6-5-7-20-13(4)18)14-9-15-12(3)17(19)21-16(15)8-11(14)2/h9-10,15-16H,2-3,5-8H2,1,4H3/t10-,15+,16+/m0/s1
InChIKeyGEELTMUQQHJAJE-AMKSKSKJSA-N
MW290.36 g/mol
LogP2.95
Rot. Bonds5

About [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate

[(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate (PubChem CID 164613149) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate
PubChem CID164613149
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C[C@H]2OC(=O)C(=C)[C@H]2C=C1[C@@H](C)CCCOC(C)=O
InChIInChI=1S/C17H22O4/c1-10(6-5-7-20-13(4)18)14-9-15-12(3)17(19)21-16(15)8-11(14)2/h9-10,15-16H,2-3,5-8H2,1,4H3/t10-,15+,16+/m0/s1
InChIKeyGEELTMUQQHJAJE-AMKSKSKJSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate (CID 164613149) is [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate is C=C1C[C@H]2OC(=O)C(=C)[C@H]2C=C1[C@@H](C)CCCOC(C)=O.
What is the InChIKey of [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate?
The InChIKey is GEELTMUQQHJAJE-AMKSKSKJSA-N. The full InChI is InChI=1S/C17H22O4/c1-10(6-5-7-20-13(4)18)14-9-15-12(3)17(19)21-16(15)8-11(14)2/h9-10,15-16H,2-3,5-8H2,1,4H3/t10-,15+,16+/m0/s1.
What are the key properties of [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate?
[(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3aR,7aR)-3,6-dimethylidene-2-oxo-7,7a-dihydro-3aH-1-benzofuran-5-yl]pentyl] acetate is sourced from PubChem (CID 164613149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).