ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate

C15H17BrO4 — CID 132524633

IUPACethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate
SMILESCCOC(=O)[C@]12CCCC[C@@]1(O)Oc1ccc(Br)cc12
InChIInChI=1S/C15H17BrO4/c1-2-19-13(17)14-7-3-4-8-15(14,18)20-12-6-5-10(16)9-11(12)14/h5-6,9,18H,2-4,7-8H2,1H3/t14-,15-/m1/s1
InChIKeyYGJTWGOKKJLALW-HUUCEWRRSA-N
MW341.20 g/mol
LogP2.90
Rot. Bonds2

About ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate

ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate (PubChem CID 132524633) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate.

Molecular Properties

Compound Nameethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate
PubChem CID132524633
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Nameethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate
SMILESCCOC(=O)[C@]12CCCC[C@@]1(O)Oc1ccc(Br)cc12
InChIInChI=1S/C15H17BrO4/c1-2-19-13(17)14-7-3-4-8-15(14,18)20-12-6-5-10(16)9-11(12)14/h5-6,9,18H,2-4,7-8H2,1H3/t14-,15-/m1/s1
InChIKeyYGJTWGOKKJLALW-HUUCEWRRSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate?
The IUPAC name of ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate (CID 132524633) is ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate.
What is the SMILES notation for ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate?
The canonical SMILES for ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate is CCOC(=O)[C@]12CCCC[C@@]1(O)Oc1ccc(Br)cc12.
What is the InChIKey of ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate?
The InChIKey is YGJTWGOKKJLALW-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-2-19-13(17)14-7-3-4-8-15(14,18)20-12-6-5-10(16)9-11(12)14/h5-6,9,18H,2-4,7-8H2,1H3/t14-,15-/m1/s1.
What are the key properties of ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate?
ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate has a molecular weight of 341.20 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5aR,9aS)-2-bromo-5a-hydroxy-6,7,8,9-tetrahydrodibenzofuran-9a-carboxylate is sourced from PubChem (CID 132524633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).