[(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate

C17H19BrO5 — CID 134864315

IUPAC[(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate
SMILESC[C@@]1(O)C(=O)C[C@@H]2[C@@H](COC(=O)c3ccccc3)CO[C@@H]2[C@H]1Br
InChIInChI=1S/C17H19BrO5/c1-17(21)13(19)7-12-11(8-22-14(12)15(17)18)9-23-16(20)10-5-3-2-4-6-10/h2-6,11-12,14-15,21H,7-9H2,1H3/t11-,12-,14+,15-,17-/m1/s1
InChIKeyVAMHNSKZXALWOE-LGKWMFPGSA-N
MW383.24 g/mol
LogP1.96
Rot. Bonds3

About [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate

[(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate (PubChem CID 134864315) has the molecular formula C17H19BrO5 and a molecular weight of 383.24 g/mol. Its IUPAC name is [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate
PubChem CID134864315
Molecular FormulaC17H19BrO5
Molecular Weight383.24 g/mol
Exact Mass382.04
IUPAC Name[(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate
SMILESC[C@@]1(O)C(=O)C[C@@H]2[C@@H](COC(=O)c3ccccc3)CO[C@@H]2[C@H]1Br
InChIInChI=1S/C17H19BrO5/c1-17(21)13(19)7-12-11(8-22-14(12)15(17)18)9-23-16(20)10-5-3-2-4-6-10/h2-6,11-12,14-15,21H,7-9H2,1H3/t11-,12-,14+,15-,17-/m1/s1
InChIKeyVAMHNSKZXALWOE-LGKWMFPGSA-N
XLogP1.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate?
The IUPAC name of [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate (CID 134864315) is [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate.
What is the SMILES notation for [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate?
The canonical SMILES for [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate is C[C@@]1(O)C(=O)C[C@@H]2[C@@H](COC(=O)c3ccccc3)CO[C@@H]2[C@H]1Br.
What is the InChIKey of [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate?
The InChIKey is VAMHNSKZXALWOE-LGKWMFPGSA-N. The full InChI is InChI=1S/C17H19BrO5/c1-17(21)13(19)7-12-11(8-22-14(12)15(17)18)9-23-16(20)10-5-3-2-4-6-10/h2-6,11-12,14-15,21H,7-9H2,1H3/t11-,12-,14+,15-,17-/m1/s1.
What are the key properties of [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate?
[(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate has a molecular weight of 383.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,7R,7aS)-7-bromo-6-hydroxy-6-methyl-5-oxo-2,3,3a,4,7,7a-hexahydro-1-benzofuran-3-yl]methyl benzoate is sourced from PubChem (CID 134864315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).