[(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate

C15H15BrO4 — CID 10759498

IUPAC[(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate
SMILESO=C1C[C@H]2CC[C@H](OC(=O)c3ccc(Br)cc3)C[C@H]2O1
InChIInChI=1S/C15H15BrO4/c16-11-4-1-9(2-5-11)15(18)19-12-6-3-10-7-14(17)20-13(10)8-12/h1-2,4-5,10,12-13H,3,6-8H2/t10-,12+,13-/m1/s1
InChIKeyPNJYDXCYRYZBHW-KGYLQXTDSA-N
MW339.19 g/mol
LogP3.09
Rot. Bonds2

About [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate

[(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate (PubChem CID 10759498) has the molecular formula C15H15BrO4 and a molecular weight of 339.19 g/mol. Its IUPAC name is [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate
PubChem CID10759498
Molecular FormulaC15H15BrO4
Molecular Weight339.19 g/mol
Exact Mass338.02
IUPAC Name[(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate
SMILESO=C1C[C@H]2CC[C@H](OC(=O)c3ccc(Br)cc3)C[C@H]2O1
InChIInChI=1S/C15H15BrO4/c16-11-4-1-9(2-5-11)15(18)19-12-6-3-10-7-14(17)20-13(10)8-12/h1-2,4-5,10,12-13H,3,6-8H2/t10-,12+,13-/m1/s1
InChIKeyPNJYDXCYRYZBHW-KGYLQXTDSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate with MolForge

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Related Compounds

[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
CID 135283023
(3-cyanocyclopentyl) 4-bromobenzoate
CID 71912025
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
CID 78237804
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate
CID 122423295
cyclopropyl 4-fluorobenzoate
CID 126986458
cyclopropyl 4-hydroxybenzoate
CID 175929910
[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
CID 78255167
(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-hydroxybenzoate
CID 72942327
[(1R,2S,5R,9S)-9-hydroxy-2-bicyclo[3.3.1]nonanyl] 4-bromobenzoate
CID 10020062
(3aS,6R,7aS)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254451
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl]cyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 178030655
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate?
The IUPAC name of [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate (CID 10759498) is [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate.
What is the SMILES notation for [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate?
The canonical SMILES for [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate is O=C1C[C@H]2CC[C@H](OC(=O)c3ccc(Br)cc3)C[C@H]2O1.
What is the InChIKey of [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate?
The InChIKey is PNJYDXCYRYZBHW-KGYLQXTDSA-N. The full InChI is InChI=1S/C15H15BrO4/c16-11-4-1-9(2-5-11)15(18)19-12-6-3-10-7-14(17)20-13(10)8-12/h1-2,4-5,10,12-13H,3,6-8H2/t10-,12+,13-/m1/s1.
What are the key properties of [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate?
[(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate has a molecular weight of 339.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-6-yl] 4-bromobenzoate is sourced from PubChem (CID 10759498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).