[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate

C19H24Br2O6 — CID 164626060

IUPAC[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(CBr)[C@@H]2Br
InChIInChI=1S/C19H24Br2O6/c1-9(6-5-7-25-11(3)22)14-13(8-20)16(21)18-15(10(2)19(24)27-18)17(14)26-12(4)23/h9,15-18H,2,5-8H2,1,3-4H3/t9-,15-,16-,17+,18-/m0/s1
InChIKeyYIJFTAOBFYWIDM-WCNMAMQUSA-N
MW508.20 g/mol
LogP3.46
Rot. Bonds7

About [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate

[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (PubChem CID 164626060) has the molecular formula C19H24Br2O6 and a molecular weight of 508.20 g/mol. Its IUPAC name is [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
PubChem CID164626060
Molecular FormulaC19H24Br2O6
Molecular Weight508.20 g/mol
Exact Mass505.99
IUPAC Name[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
SMILESC=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(CBr)[C@@H]2Br
InChIInChI=1S/C19H24Br2O6/c1-9(6-5-7-25-11(3)22)14-13(8-20)16(21)18-15(10(2)19(24)27-18)17(14)26-12(4)23/h9,15-18H,2,5-8H2,1,3-4H3/t9-,15-,16-,17+,18-/m0/s1
InChIKeyYIJFTAOBFYWIDM-WCNMAMQUSA-N
XLogP3.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The IUPAC name of [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (CID 164626060) is [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The canonical SMILES for [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)C([C@@H](C)CCCOC(C)=O)=C(CBr)[C@@H]2Br.
What is the InChIKey of [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The InChIKey is YIJFTAOBFYWIDM-WCNMAMQUSA-N. The full InChI is InChI=1S/C19H24Br2O6/c1-9(6-5-7-25-11(3)22)14-13(8-20)16(21)18-15(10(2)19(24)27-18)17(14)26-12(4)23/h9,15-18H,2,5-8H2,1,3-4H3/t9-,15-,16-,17+,18-/m0/s1.
What are the key properties of [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate has a molecular weight of 508.20 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is sourced from PubChem (CID 164626060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).