[(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate

C18H20O4 — CID 163189068

IUPAC[(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C/C
InChIInChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6+/t16-,17+/m1/s1
InChIKeyLQUPQVIPBLTZNW-PLFKGVGGSA-N
MW300.35 g/mol
LogP3.78
Rot. Bonds4

About [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate

[(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 163189068) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate
PubChem CID163189068
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate
SMILESC=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C/C
InChIInChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6+/t16-,17+/m1/s1
InChIKeyLQUPQVIPBLTZNW-PLFKGVGGSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate (CID 163189068) is [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate is C=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C/C.
What is the InChIKey of [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is LQUPQVIPBLTZNW-PLFKGVGGSA-N. The full InChI is InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6+/t16-,17+/m1/s1.
What are the key properties of [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate?
[(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 300.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-acetyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163189068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).