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

C19H25BrO6 — CID 164623174

IUPAC[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-methyl-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(C)[C@@H]2Br
InChIInChI=1S/C19H25BrO6/c1-9(7-6-8-24-12(4)21)14-10(2)16(20)18-15(11(3)19(23)26-18)17(14)25-13(5)22/h9,15-18H,3,6-8H2,1-2,4-5H3/t9-,15-,16-,17+,18-/m0/s1
InChIKeyUCFOLQAFBGADHL-WCNMAMQUSA-N
MW429.31 g/mol
LogP3.09
Rot. Bonds6

About [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-methyl-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-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (PubChem CID 164623174) has the molecular formula C19H25BrO6 and a molecular weight of 429.31 g/mol. Its IUPAC name is [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-methyl-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-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
PubChem CID164623174
Molecular FormulaC19H25BrO6
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Name[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-methyl-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(C)[C@@H]2Br
InChIInChI=1S/C19H25BrO6/c1-9(7-6-8-24-12(4)21)14-10(2)16(20)18-15(11(3)19(23)26-18)17(14)25-13(5)22/h9,15-18H,3,6-8H2,1-2,4-5H3/t9-,15-,16-,17+,18-/m0/s1
InChIKeyUCFOLQAFBGADHL-WCNMAMQUSA-N
XLogP3.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.09
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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-methyl-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-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate (CID 164623174) is [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-methyl-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-methyl-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-methyl-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(C)[C@@H]2Br.
What is the InChIKey of [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate?
The InChIKey is UCFOLQAFBGADHL-WCNMAMQUSA-N. The full InChI is InChI=1S/C19H25BrO6/c1-9(7-6-8-24-12(4)21)14-10(2)16(20)18-15(11(3)19(23)26-18)17(14)25-13(5)22/h9,15-18H,3,6-8H2,1-2,4-5H3/t9-,15-,16-,17+,18-/m0/s1.
What are the key properties of [(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-methyl-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-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate has a molecular weight of 429.31 g/mol, XLogP of 3.09, 6 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-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate is sourced from PubChem (CID 164623174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).