(2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one

C15H13BrO4 — CID 155929619

IUPAC(2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one
SMILESCC[C@]1([C@@H]2CC(=O)c3cccc(Br)c3O2)C=CC(=O)O1
InChIInChI=1S/C15H13BrO4/c1-2-15(7-6-13(18)20-15)12-8-11(17)9-4-3-5-10(16)14(9)19-12/h3-7,12H,2,8H2,1H3/t12-,15+/m0/s1
InChIKeyAFIAIQDLRFHEFQ-SWLSCSKDSA-N
MW337.17 g/mol
LogP3.04
Rot. Bonds2

About (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one

(2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one (PubChem CID 155929619) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one
PubChem CID155929619
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name(2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one
SMILESCC[C@]1([C@@H]2CC(=O)c3cccc(Br)c3O2)C=CC(=O)O1
InChIInChI=1S/C15H13BrO4/c1-2-15(7-6-13(18)20-15)12-8-11(17)9-4-3-5-10(16)14(9)19-12/h3-7,12H,2,8H2,1H3/t12-,15+/m0/s1
InChIKeyAFIAIQDLRFHEFQ-SWLSCSKDSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one (CID 155929619) is (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one is CC[C@]1([C@@H]2CC(=O)c3cccc(Br)c3O2)C=CC(=O)O1.
What is the InChIKey of (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one?
The InChIKey is AFIAIQDLRFHEFQ-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-2-15(7-6-13(18)20-15)12-8-11(17)9-4-3-5-10(16)14(9)19-12/h3-7,12H,2,8H2,1H3/t12-,15+/m0/s1.
What are the key properties of (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one?
(2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one has a molecular weight of 337.17 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-bromo-2-[(2R)-2-ethyl-5-oxofuran-2-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 155929619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).