(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol

C15H13BrO3 — CID 104951295

IUPAC(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESOc1ccc(C2C[C@H](O)c3cc(Br)ccc3O2)cc1
InChIInChI=1S/C15H13BrO3/c16-10-3-6-14-12(7-10)13(18)8-15(19-14)9-1-4-11(17)5-2-9/h1-7,13,15,17-18H,8H2/t13-,15?/m0/s1
InChIKeyKPJDVEBPIUPCIK-CFMCSPIPSA-N
MW321.17 g/mol
LogP3.71
Rot. Bonds1

About (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol

(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951295) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951295
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESOc1ccc(C2C[C@H](O)c3cc(Br)ccc3O2)cc1
InChIInChI=1S/C15H13BrO3/c16-10-3-6-14-12(7-10)13(18)8-15(19-14)9-1-4-11(17)5-2-9/h1-7,13,15,17-18H,8H2/t13-,15?/m0/s1
InChIKeyKPJDVEBPIUPCIK-CFMCSPIPSA-N
XLogP3.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol (CID 104951295) is (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol is Oc1ccc(C2C[C@H](O)c3cc(Br)ccc3O2)cc1.
What is the InChIKey of (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is KPJDVEBPIUPCIK-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H13BrO3/c16-10-3-6-14-12(7-10)13(18)8-15(19-14)9-1-4-11(17)5-2-9/h1-7,13,15,17-18H,8H2/t13-,15?/m0/s1.
What are the key properties of (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 321.17 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).